GENERAL INFO

Title: 000109617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85160
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: -688.294964945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3791 -0.9669 1.0741 1.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6606 -67.4762 -84.4407 -0.1862 -10.0568 0.3900

JOB |

Energies

Energy Value Units
SCF Done: -688.294973325 Eh
Zero-point correction 0.202258 Eh
Thermal correction to Energy 0.215715 Eh
Thermal correction to Enthalpy 0.216659 Eh
Thermal correction to Gibbs Free Energy 0.159298 Eh
Sum of electronic and zero-point Energies -688.092715 Eh
Sum of electronic and thermal Energies -688.079259 Eh
Sum of electronic and thermal Enthalpies -688.078315 Eh
Sum of electronic and thermal Free Energies -688.135676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3900 -0.7975 1.2019 1.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8449 -67.6420 -84.0816 -1.2518 -9.7866 -1.9159

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