GENERAL INFO

Title: 000021848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1118.59775163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7865 -0.8398 0.3818 4.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6960 -153.3327 -152.7016 1.0394 -16.8827 -6.8716

JOB |

Energies

Energy Value Units
SCF Done: -1118.59768060 Eh
Zero-point correction 0.473607 Eh
Thermal correction to Energy 0.499150 Eh
Thermal correction to Enthalpy 0.500094 Eh
Thermal correction to Gibbs Free Energy 0.420982 Eh
Sum of electronic and zero-point Energies -1118.124073 Eh
Sum of electronic and thermal Energies -1118.098531 Eh
Sum of electronic and thermal Enthalpies -1118.097587 Eh
Sum of electronic and thermal Free Energies -1118.176698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7624 -0.9109 0.5019 4.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1185 -153.4864 -153.3600 1.6857 -17.8404 -6.5972

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