GENERAL INFO

Title: 000180465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.150173950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6044 -1.0101 0.7596 3.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2188 -127.1217 -130.7929 2.5886 -1.6820 -2.6263

JOB |

Energies

Energy Value Units
SCF Done: -995.150179925 Eh
Zero-point correction 0.298148 Eh
Thermal correction to Energy 0.316006 Eh
Thermal correction to Enthalpy 0.316951 Eh
Thermal correction to Gibbs Free Energy 0.253067 Eh
Sum of electronic and zero-point Energies -994.852032 Eh
Sum of electronic and thermal Energies -994.834173 Eh
Sum of electronic and thermal Enthalpies -994.833229 Eh
Sum of electronic and thermal Free Energies -994.897113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5503 1.1196 0.8559 3.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1467 -126.7193 -130.6699 3.5121 2.5875 2.8392

Report data Creative Commons License
This HTML file Creative Commons License