GENERAL INFO

Title: 000114243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 4
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: -1156.93241775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3229 2.9501 0.2480 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3268 -166.5925 -151.5199 25.0742 8.7929 0.1991

JOB |

Energies

Energy Value Units
SCF Done: -1156.93240656 Eh
Zero-point correction 0.498799 Eh
Thermal correction to Energy 0.524203 Eh
Thermal correction to Enthalpy 0.525148 Eh
Thermal correction to Gibbs Free Energy 0.443791 Eh
Sum of electronic and zero-point Energies -1156.433607 Eh
Sum of electronic and thermal Energies -1156.408203 Eh
Sum of electronic and thermal Enthalpies -1156.407259 Eh
Sum of electronic and thermal Free Energies -1156.488616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2881 -2.8815 0.8252 4.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5829 -166.7674 -151.9442 23.5108 -13.6310 3.0365

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