GENERAL INFO

Title: 000140702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72493
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: -611.005840851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0097 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6186 -76.7275 -70.9936 -8.7184 -0.0030 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -611.005845032 Eh
Zero-point correction 0.167042 Eh
Thermal correction to Energy 0.180269 Eh
Thermal correction to Enthalpy 0.181214 Eh
Thermal correction to Gibbs Free Energy 0.126157 Eh
Sum of electronic and zero-point Energies -610.838803 Eh
Sum of electronic and thermal Energies -610.825576 Eh
Sum of electronic and thermal Enthalpies -610.824632 Eh
Sum of electronic and thermal Free Energies -610.879688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0097 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2060 -77.1398 -70.9943 8.2186 -0.0030 -0.0001

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