GENERAL INFO

Title: 000158219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -840.525729859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5929 -0.0002 3.7438 7.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2507 -104.0891 -106.0877 0.0001 -3.2458 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -840.525708653 Eh
Zero-point correction 0.227679 Eh
Thermal correction to Energy 0.242144 Eh
Thermal correction to Enthalpy 0.243089 Eh
Thermal correction to Gibbs Free Energy 0.187239 Eh
Sum of electronic and zero-point Energies -840.298030 Eh
Sum of electronic and thermal Energies -840.283564 Eh
Sum of electronic and thermal Enthalpies -840.282620 Eh
Sum of electronic and thermal Free Energies -840.338470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6774 -0.0001 3.5908 7.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5826 -104.0887 -106.2709 0.0002 -3.1168 0.0000

Report data Creative Commons License
This HTML file Creative Commons License