GENERAL INFO

Title: 000075791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -647.876995556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0811 0.4276 2.0728 2.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8436 -72.6295 -74.7009 -3.0047 1.9105 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -647.876965111 Eh
Zero-point correction 0.153206 Eh
Thermal correction to Energy 0.165032 Eh
Thermal correction to Enthalpy 0.165977 Eh
Thermal correction to Gibbs Free Energy 0.113086 Eh
Sum of electronic and zero-point Energies -647.723759 Eh
Sum of electronic and thermal Energies -647.711933 Eh
Sum of electronic and thermal Enthalpies -647.710989 Eh
Sum of electronic and thermal Free Energies -647.763879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 1.4272 -1.5649 2.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8329 -73.1526 -74.1460 1.9824 2.8574 0.9392

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