GENERAL INFO

Title: 000012787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10545
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: -571.742514202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2189 -0.5050 -0.0008 0.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8679 -53.4810 -67.3272 13.4688 0.0034 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -571.742515879 Eh
Zero-point correction 0.139924 Eh
Thermal correction to Energy 0.151274 Eh
Thermal correction to Enthalpy 0.152218 Eh
Thermal correction to Gibbs Free Energy 0.104023 Eh
Sum of electronic and zero-point Energies -571.602591 Eh
Sum of electronic and thermal Energies -571.591242 Eh
Sum of electronic and thermal Enthalpies -571.590298 Eh
Sum of electronic and thermal Free Energies -571.638493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1938 0.5151 0.0008 0.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5253 -54.8536 -67.3272 -13.7679 -0.0035 0.0019

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