GENERAL INFO

Title: 000197968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120583
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: -571.682489049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7651 -0.9795 0.5071 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4396 -70.2116 -64.9381 -5.7307 1.2095 5.6905

JOB |

Energies

Energy Value Units
SCF Done: -571.682493774 Eh
Zero-point correction 0.140475 Eh
Thermal correction to Energy 0.150794 Eh
Thermal correction to Enthalpy 0.151739 Eh
Thermal correction to Gibbs Free Energy 0.104857 Eh
Sum of electronic and zero-point Energies -571.542019 Eh
Sum of electronic and thermal Energies -571.531699 Eh
Sum of electronic and thermal Enthalpies -571.530755 Eh
Sum of electronic and thermal Free Energies -571.577636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7460 0.8265 -0.8228 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2178 -71.1534 -64.3958 5.7789 -0.9560 5.0187

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