GENERAL INFO

Title: 000225725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O2
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: -1006.59227700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0593 0.1631 1.1016 4.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4615 -139.1019 -147.5521 10.5401 15.9305 -4.7222

JOB |

Energies

Energy Value Units
SCF Done: -1006.59239369 Eh
Zero-point correction 0.490113 Eh
Thermal correction to Energy 0.513274 Eh
Thermal correction to Enthalpy 0.514218 Eh
Thermal correction to Gibbs Free Energy 0.438637 Eh
Sum of electronic and zero-point Energies -1006.102281 Eh
Sum of electronic and thermal Energies -1006.079120 Eh
Sum of electronic and thermal Enthalpies -1006.078176 Eh
Sum of electronic and thermal Free Energies -1006.153756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0652 -0.1643 1.0834 4.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9661 -138.8011 -148.1723 10.5862 -16.5860 4.2115

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