GENERAL INFO

Title: 000070212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -572.948761924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4864 -0.2532 0.1903 1.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9831 -74.5439 -63.9456 -4.6968 1.3851 0.8253

JOB |

Energies

Energy Value Units
SCF Done: -572.948772292 Eh
Zero-point correction 0.161707 Eh
Thermal correction to Energy 0.174052 Eh
Thermal correction to Enthalpy 0.174996 Eh
Thermal correction to Gibbs Free Energy 0.122055 Eh
Sum of electronic and zero-point Energies -572.787065 Eh
Sum of electronic and thermal Energies -572.774720 Eh
Sum of electronic and thermal Enthalpies -572.773776 Eh
Sum of electronic and thermal Free Energies -572.826717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 0.2370 0.1241 1.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9969 -73.8552 -64.7602 -4.5416 -0.7234 -2.8654

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