GENERAL INFO

Title: 000072629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62775
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 298.150 298.150 K
Pressure 1.00000 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: -571.656888936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4352 2.1946 -1.3861 3.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4340 -64.5560 -59.2069 -9.2759 -4.4567 2.2722

JOB |

Energies

Energy Value Units
SCF Done: -571.656847479 Eh
Zero-point correction 0.140863 Eh
Thermal correction to Energy 0.151332 Eh
Thermal correction to Enthalpy 0.152276 Eh
Thermal correction to Gibbs Free Energy 0.104353 Eh
Sum of electronic and zero-point Energies -571.515985 Eh
Sum of electronic and thermal Energies -571.505516 Eh
Sum of electronic and thermal Enthalpies -571.504572 Eh
Sum of electronic and thermal Free Energies -571.552494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3008 -2.3918 -1.2859 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5517 -66.0787 -58.8590 -9.7244 4.7588 -1.9980

JOB |

Energies

Energy Value Units
SCF Done: -571.656847479 Eh
Zero-point correction 0.140863 Eh
Thermal correction to Energy 0.151332 Eh
Thermal correction to Enthalpy 0.152276 Eh
Thermal correction to Gibbs Free Energy 0.104353 Eh
Sum of electronic and zero-point Energies -571.515985 Eh
Sum of electronic and thermal Energies -571.505516 Eh
Sum of electronic and thermal Enthalpies -571.504572 Eh
Sum of electronic and thermal Free Energies -571.552494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3008 -2.3918 -1.2859 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5517 -66.0787 -58.8590 -9.7244 4.7588 -1.9980

Report data Creative Commons License
This HTML file Creative Commons License