GENERAL INFO

Title: 000179094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110325
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: -572.968173021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2303 4.1264 -1.1097 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8465 -69.0460 -66.6225 15.0454 1.7179 -4.5672

JOB |

Energies

Energy Value Units
SCF Done: -572.968214168 Eh
Zero-point correction 0.165203 Eh
Thermal correction to Energy 0.176079 Eh
Thermal correction to Enthalpy 0.177024 Eh
Thermal correction to Gibbs Free Energy 0.126560 Eh
Sum of electronic and zero-point Energies -572.803011 Eh
Sum of electronic and thermal Energies -572.792135 Eh
Sum of electronic and thermal Enthalpies -572.791191 Eh
Sum of electronic and thermal Free Energies -572.841654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8649 -4.2037 -1.1627 4.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2986 -70.6870 -66.4795 15.0577 -1.8250 3.2646

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