GENERAL INFO

Title: 000085183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54442
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: -610.975370033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0218 -0.0058 0.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2804 -71.1410 -74.8055 5.4817 -20.3805 0.8969

JOB |

Energies

Energy Value Units
SCF Done: -610.975383021 Eh
Zero-point correction 0.164934 Eh
Thermal correction to Energy 0.178892 Eh
Thermal correction to Enthalpy 0.179837 Eh
Thermal correction to Gibbs Free Energy 0.121646 Eh
Sum of electronic and zero-point Energies -610.810449 Eh
Sum of electronic and thermal Energies -610.796491 Eh
Sum of electronic and thermal Enthalpies -610.795546 Eh
Sum of electronic and thermal Free Energies -610.853737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0001 0.0225 0.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1564 -74.1304 -70.9402 -21.4532 -0.0372 -0.0421

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