GENERAL INFO

Title: 000051356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 5
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: -799.124943617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2617 0.4226 1.3496 1.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8929 -76.2276 -98.9681 -5.1709 4.7052 -3.2728

JOB |

Energies

Energy Value Units
SCF Done: -799.124944881 Eh
Zero-point correction 0.168161 Eh
Thermal correction to Energy 0.181976 Eh
Thermal correction to Enthalpy 0.182920 Eh
Thermal correction to Gibbs Free Energy 0.126918 Eh
Sum of electronic and zero-point Energies -798.956783 Eh
Sum of electronic and thermal Energies -798.942969 Eh
Sum of electronic and thermal Enthalpies -798.942025 Eh
Sum of electronic and thermal Free Energies -798.998027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2845 0.3413 -1.3506 1.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1645 -75.5030 -98.9739 5.4060 4.4178 1.5016

Report data Creative Commons License
This HTML file Creative Commons License