GENERAL INFO

Title: 000180395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 2
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: -1005.42180863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0767 0.9824 0.4676 1.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3319 -144.7524 -137.4843 -4.5544 3.8999 3.1578

JOB |

Energies

Energy Value Units
SCF Done: -1005.42175725 Eh
Zero-point correction 0.464242 Eh
Thermal correction to Energy 0.489668 Eh
Thermal correction to Enthalpy 0.490612 Eh
Thermal correction to Gibbs Free Energy 0.404114 Eh
Sum of electronic and zero-point Energies -1004.957515 Eh
Sum of electronic and thermal Energies -1004.932089 Eh
Sum of electronic and thermal Enthalpies -1004.931145 Eh
Sum of electronic and thermal Free Energies -1005.017644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0530 -0.9079 0.6019 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1992 -143.0791 -136.1996 -5.5374 -2.8689 -0.8162

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