GENERAL INFO

Title: 000007025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -610.949198518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 -2.4719 0.0959 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8707 -73.3374 -69.8234 -4.3492 4.8708 5.0000

JOB |

Energies

Energy Value Units
SCF Done: -610.949218994 Eh
Zero-point correction 0.166190 Eh
Thermal correction to Energy 0.179468 Eh
Thermal correction to Enthalpy 0.180412 Eh
Thermal correction to Gibbs Free Energy 0.125593 Eh
Sum of electronic and zero-point Energies -610.783029 Eh
Sum of electronic and thermal Energies -610.769751 Eh
Sum of electronic and thermal Enthalpies -610.768807 Eh
Sum of electronic and thermal Free Energies -610.823626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4675 2.5002 -0.0397 2.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8128 -73.0591 -70.3201 4.5967 -4.4880 4.7274

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