GENERAL INFO

Title: C10
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/343
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C10H10
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -386.626717266 Eh

Spin

S^2

S**2 before annihilation = 1.1615

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0241 -53.3390 -66.1847 0.1571 0.3278 -0.7302

JOB |

Energies

Energy Value Units
SCF Done: -386.626717266 Eh
Zero-point correction 0.161242 Eh
Thermal correction to Energy 0.170449 Eh
Thermal correction to Enthalpy 0.171394 Eh
Thermal correction to Gibbs Free Energy 0.127523 Eh
Sum of electronic and zero-point Energies -386.465475 Eh
Sum of electronic and thermal Energies -386.456268 Eh
Sum of electronic and thermal Enthalpies -386.455324 Eh
Sum of electronic and thermal Free Energies -386.499194 Eh

Spin

S^2

S**2 before annihilation = 1.1615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0241 -53.3390 -66.1847 0.1571 0.3278 -0.7302

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