GENERAL INFO

Title: 000068272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40587
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: -765.363892500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4479 -1.7582 1.8783 3.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6193 -93.5810 -102.0521 4.6152 2.0648 -0.3618

JOB |

Energies

Energy Value Units
SCF Done: -765.363892165 Eh
Zero-point correction 0.222247 Eh
Thermal correction to Energy 0.237262 Eh
Thermal correction to Enthalpy 0.238206 Eh
Thermal correction to Gibbs Free Energy 0.178014 Eh
Sum of electronic and zero-point Energies -765.141645 Eh
Sum of electronic and thermal Energies -765.126631 Eh
Sum of electronic and thermal Enthalpies -765.125686 Eh
Sum of electronic and thermal Free Energies -765.185878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5106 1.7093 1.8404 3.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8592 -94.0278 -102.1520 4.2697 -2.1943 0.1240

Report data Creative Commons License
This HTML file Creative Commons License