GENERAL INFO

Title: 000014340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.295707817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1974 -1.1412 3.0636 3.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0073 -73.5465 -87.6257 7.7348 -0.7657 -2.1450

JOB |

Energies

Energy Value Units
SCF Done: -688.295711541 Eh
Zero-point correction 0.202157 Eh
Thermal correction to Energy 0.216667 Eh
Thermal correction to Enthalpy 0.217611 Eh
Thermal correction to Gibbs Free Energy 0.157859 Eh
Sum of electronic and zero-point Energies -688.093555 Eh
Sum of electronic and thermal Energies -688.079044 Eh
Sum of electronic and thermal Enthalpies -688.078100 Eh
Sum of electronic and thermal Free Energies -688.137853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2296 1.2030 3.0268 3.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6622 -72.4382 -88.0123 7.9373 0.4387 2.1466

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