GENERAL INFO

Title: TME_
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/342
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C6H8
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 3

JOB |

Energies

Energy Value Units
SCF Done: -233.131243667 Eh

Spin

S^2

S**2 before annihilation = 2.0772

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 0.0541 -0.0029 0.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1221 -34.0570 -42.0584 -0.2468 0.6046 -0.5794

JOB |

Energies

Energy Value Units
Zero-point correction 0.114683 Eh
Thermal correction to Energy 0.121609 Eh
Thermal correction to Enthalpy 0.122554 Eh
Thermal correction to Gibbs Free Energy 0.083554 Eh
Sum of electronic and zero-point Energies -233.016561 Eh
Sum of electronic and thermal Energies -233.009634 Eh
Sum of electronic and thermal Enthalpies -233.008690 Eh
Sum of electronic and thermal Free Energies -233.047689 Eh

IR spectrum

Selected frequency:

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