GENERAL INFO

Title: Structure10_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328532
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H30O2
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
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: -930.509227893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0132 3.8807 0.8469 4.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3732 -142.7730 -132.8359 -15.1157 -4.1441 -2.5755

JOB |

Energies

Energy Value Units
SCF Done: -930.509227893 Eh
Zero-point correction 0.470628 Eh
Thermal correction to Energy 0.490509 Eh
Thermal correction to Enthalpy 0.491453 Eh
Thermal correction to Gibbs Free Energy 0.425375 Eh
Sum of electronic and zero-point Energies -930.038600 Eh
Sum of electronic and thermal Energies -930.018719 Eh
Sum of electronic and thermal Enthalpies -930.017774 Eh
Sum of electronic and thermal Free Energies -930.083853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0132 3.8807 0.8469 4.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3732 -142.7730 -132.8359 -15.1157 -4.1441 -2.5755

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