GENERAL INFO

Title: 000127522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66586
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: -765.394201712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0620 -2.2435 -0.0077 7.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4879 -90.7406 -100.6367 -14.3615 -0.0400 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -765.394182975 Eh
Zero-point correction 0.222062 Eh
Thermal correction to Energy 0.237029 Eh
Thermal correction to Enthalpy 0.237973 Eh
Thermal correction to Gibbs Free Energy 0.180696 Eh
Sum of electronic and zero-point Energies -765.172121 Eh
Sum of electronic and thermal Energies -765.157154 Eh
Sum of electronic and thermal Enthalpies -765.156210 Eh
Sum of electronic and thermal Free Energies -765.213487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9839 2.4759 -0.0069 7.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1346 -91.7465 -100.6364 -15.0458 0.0386 0.0157

Report data Creative Commons License
This HTML file Creative Commons License