GENERAL INFO

Title: 000192302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1155.67318527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0196 -6.6747 -1.8035 9.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0023 -152.8498 -152.8762 13.0739 -1.6656 0.9596

JOB |

Energies

Energy Value Units
SCF Done: -1155.67318558 Eh
Zero-point correction 0.472636 Eh
Thermal correction to Energy 0.498192 Eh
Thermal correction to Enthalpy 0.499137 Eh
Thermal correction to Gibbs Free Energy 0.421512 Eh
Sum of electronic and zero-point Energies -1155.200549 Eh
Sum of electronic and thermal Energies -1155.174993 Eh
Sum of electronic and thermal Enthalpies -1155.174049 Eh
Sum of electronic and thermal Free Energies -1155.251674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9666 6.6759 -1.9680 9.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5989 -152.7889 -152.8356 14.3033 0.8465 -0.9274

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