GENERAL INFO

Title: 000116426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108753
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: -688.263302237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7606 -0.1479 -5.6862 6.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1406 -84.2495 -84.3119 14.4475 1.8114 2.8509

JOB |

Energies

Energy Value Units
SCF Done: -688.263314301 Eh
Zero-point correction 0.202825 Eh
Thermal correction to Energy 0.216909 Eh
Thermal correction to Enthalpy 0.217853 Eh
Thermal correction to Gibbs Free Energy 0.160644 Eh
Sum of electronic and zero-point Energies -688.060490 Eh
Sum of electronic and thermal Energies -688.046406 Eh
Sum of electronic and thermal Enthalpies -688.045461 Eh
Sum of electronic and thermal Free Energies -688.102671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4292 4.8264 -2.2184 6.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2105 -84.7003 -84.1598 4.4496 14.0798 -1.3281

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