GENERAL INFO

Title: 000072734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -803.426425138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3667 0.2835 0.0000 1.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6858 -118.1205 -105.0505 -6.0530 0.0005 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -803.426405638 Eh
Zero-point correction 0.227924 Eh
Thermal correction to Energy 0.242256 Eh
Thermal correction to Enthalpy 0.243200 Eh
Thermal correction to Gibbs Free Energy 0.187446 Eh
Sum of electronic and zero-point Energies -803.198482 Eh
Sum of electronic and thermal Energies -803.184150 Eh
Sum of electronic and thermal Enthalpies -803.183206 Eh
Sum of electronic and thermal Free Energies -803.238960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3627 0.3026 0.0000 1.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2251 -117.9305 -105.0504 -6.7001 0.0007 0.0029

Report data Creative Commons License
This HTML file Creative Commons License