GENERAL INFO

Title: 000091980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -996.288275034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4504 -2.1376 1.9679 3.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1351 -124.8963 -132.2021 20.8877 -2.1615 -0.6669

JOB |

Energies

Energy Value Units
SCF Done: -996.288304604 Eh
Zero-point correction 0.313623 Eh
Thermal correction to Energy 0.334991 Eh
Thermal correction to Enthalpy 0.335935 Eh
Thermal correction to Gibbs Free Energy 0.261587 Eh
Sum of electronic and zero-point Energies -995.974682 Eh
Sum of electronic and thermal Energies -995.953314 Eh
Sum of electronic and thermal Enthalpies -995.952370 Eh
Sum of electronic and thermal Free Energies -996.026717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 2.3016 1.7931 3.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0330 -125.4566 -132.2971 20.1109 0.5076 0.1862

Report data Creative Commons License
This HTML file Creative Commons License