GENERAL INFO

Title: 000012215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -533.675332168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2121 -67.2868 -57.4500 7.4336 0.0006 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -533.675334190 Eh
Zero-point correction 0.133658 Eh
Thermal correction to Energy 0.145159 Eh
Thermal correction to Enthalpy 0.146103 Eh
Thermal correction to Gibbs Free Energy 0.094917 Eh
Sum of electronic and zero-point Energies -533.541676 Eh
Sum of electronic and thermal Energies -533.530175 Eh
Sum of electronic and thermal Enthalpies -533.529231 Eh
Sum of electronic and thermal Free Energies -533.580417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0837 -67.4153 -57.4501 7.1409 0.0006 0.0012

Report data Creative Commons License
This HTML file Creative Commons License