GENERAL INFO

Title: 000015019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -847.253951564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7178 -0.4387 0.5097 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9118 -110.4941 -122.2951 -17.8579 0.8506 -3.0272

JOB |

Energies

Energy Value Units
SCF Done: -847.253942673 Eh
Zero-point correction 0.333895 Eh
Thermal correction to Energy 0.351216 Eh
Thermal correction to Enthalpy 0.352160 Eh
Thermal correction to Gibbs Free Energy 0.290232 Eh
Sum of electronic and zero-point Energies -846.920048 Eh
Sum of electronic and thermal Energies -846.902727 Eh
Sum of electronic and thermal Enthalpies -846.901783 Eh
Sum of electronic and thermal Free Energies -846.963711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7209 -0.4419 -0.4961 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3786 -110.4820 -122.3234 17.9650 0.9075 3.0413

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