GENERAL INFO

Title: 000102405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1081.73326731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4382 1.2071 3.7653 5.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1351 -147.4888 -158.3065 9.7543 4.8528 6.5760

JOB |

Energies

Energy Value Units
SCF Done: -1081.73325320 Eh
Zero-point correction 0.493505 Eh
Thermal correction to Energy 0.518462 Eh
Thermal correction to Enthalpy 0.519407 Eh
Thermal correction to Gibbs Free Energy 0.440421 Eh
Sum of electronic and zero-point Energies -1081.239749 Eh
Sum of electronic and thermal Energies -1081.214791 Eh
Sum of electronic and thermal Enthalpies -1081.213847 Eh
Sum of electronic and thermal Free Energies -1081.292832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3959 1.0924 3.8493 5.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4995 -147.9285 -158.1807 9.7710 5.9018 6.7792

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