GENERAL INFO

Title: 000070019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49464
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: -688.246050236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6488 1.0107 -1.5863 5.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2965 -65.1195 -82.9522 4.5482 -6.1031 2.0654

JOB |

Energies

Energy Value Units
SCF Done: -688.246026985 Eh
Zero-point correction 0.201859 Eh
Thermal correction to Energy 0.216409 Eh
Thermal correction to Enthalpy 0.217354 Eh
Thermal correction to Gibbs Free Energy 0.160736 Eh
Sum of electronic and zero-point Energies -688.044168 Eh
Sum of electronic and thermal Energies -688.029618 Eh
Sum of electronic and thermal Enthalpies -688.028673 Eh
Sum of electronic and thermal Free Energies -688.085291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5423 0.8651 1.9415 5.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2802 -64.7507 -84.2811 -3.4349 -6.8645 -2.3989

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