GENERAL INFO

Title: 000296938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O4
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: -610.982982572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.2156 -0.0003 2.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2164 -67.8768 -77.7817 -0.0005 6.0480 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -610.982949775 Eh
Zero-point correction 0.166470 Eh
Thermal correction to Energy 0.179705 Eh
Thermal correction to Enthalpy 0.180649 Eh
Thermal correction to Gibbs Free Energy 0.124806 Eh
Sum of electronic and zero-point Energies -610.816480 Eh
Sum of electronic and thermal Energies -610.803245 Eh
Sum of electronic and thermal Enthalpies -610.802300 Eh
Sum of electronic and thermal Free Energies -610.858143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.2157 -0.0003 2.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8418 -67.6660 -79.1570 0.0002 2.5272 -0.0031

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