GENERAL INFO

Title: 000007180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 3
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: -765.389470014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6603 -1.1195 0.0006 1.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8015 -106.2854 -94.7645 -7.3128 -0.0072 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -765.389469859 Eh
Zero-point correction 0.223046 Eh
Thermal correction to Energy 0.237806 Eh
Thermal correction to Enthalpy 0.238750 Eh
Thermal correction to Gibbs Free Energy 0.177452 Eh
Sum of electronic and zero-point Energies -765.166424 Eh
Sum of electronic and thermal Energies -765.151664 Eh
Sum of electronic and thermal Enthalpies -765.150720 Eh
Sum of electronic and thermal Free Energies -765.212018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6682 -1.1148 0.0003 1.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9672 -106.1677 -94.7646 -7.6293 -0.0081 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License