GENERAL INFO

Title: 000156026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -571.718667468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4001 1.4983 -2.0277 5.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7380 -64.0752 -62.4824 -4.8888 -3.4091 -0.1185

JOB |

Energies

Energy Value Units
SCF Done: -571.718668347 Eh
Zero-point correction 0.143216 Eh
Thermal correction to Energy 0.152659 Eh
Thermal correction to Enthalpy 0.153603 Eh
Thermal correction to Gibbs Free Energy 0.108329 Eh
Sum of electronic and zero-point Energies -571.575453 Eh
Sum of electronic and thermal Energies -571.566009 Eh
Sum of electronic and thermal Enthalpies -571.565065 Eh
Sum of electronic and thermal Free Energies -571.610340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4475 -1.2076 -2.0938 5.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9506 -63.6194 -62.3408 -4.6189 3.2564 -0.1703

Report data Creative Commons License
This HTML file Creative Commons License