GENERAL INFO

Title: 000071981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46117
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: -1156.88609353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2639 -0.2120 5.1394 6.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6963 -152.3201 -157.5435 18.0840 3.5560 7.0919

JOB |

Energies

Energy Value Units
SCF Done: -1156.88590598 Eh
Zero-point correction 0.492930 Eh
Thermal correction to Energy 0.520752 Eh
Thermal correction to Enthalpy 0.521696 Eh
Thermal correction to Gibbs Free Energy 0.428377 Eh
Sum of electronic and zero-point Energies -1156.392976 Eh
Sum of electronic and thermal Energies -1156.365154 Eh
Sum of electronic and thermal Enthalpies -1156.364210 Eh
Sum of electronic and thermal Free Energies -1156.457529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2283 -0.3300 5.1547 6.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2455 -151.5541 -158.7740 18.6663 -0.4783 -6.3760

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