GENERAL INFO

Title: 000217939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O6
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: -953.891556681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4944 1.2406 -2.6016 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3910 -113.0105 -108.4930 3.2399 -1.1807 2.7615

JOB |

Energies

Energy Value Units
SCF Done: -953.891517873 Eh
Zero-point correction 0.247176 Eh
Thermal correction to Energy 0.267488 Eh
Thermal correction to Enthalpy 0.268432 Eh
Thermal correction to Gibbs Free Energy 0.195720 Eh
Sum of electronic and zero-point Energies -953.644342 Eh
Sum of electronic and thermal Energies -953.624030 Eh
Sum of electronic and thermal Enthalpies -953.623086 Eh
Sum of electronic and thermal Free Energies -953.695798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8407 -3.6738 0.5090 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8143 -114.0822 -107.7038 1.8871 1.4217 -1.9912

Report data Creative Commons License
This HTML file Creative Commons License