GENERAL INFO

Title: 000020525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13781
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: -688.243275661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7685 -7.6261 -1.9297 8.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3233 -74.3470 -83.4319 9.6697 -3.0537 -3.1120

JOB |

Energies

Energy Value Units
SCF Done: -688.243285528 Eh
Zero-point correction 0.201564 Eh
Thermal correction to Energy 0.216252 Eh
Thermal correction to Enthalpy 0.217197 Eh
Thermal correction to Gibbs Free Energy 0.160075 Eh
Sum of electronic and zero-point Energies -688.041722 Eh
Sum of electronic and thermal Energies -688.027033 Eh
Sum of electronic and thermal Enthalpies -688.026089 Eh
Sum of electronic and thermal Free Energies -688.083210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0214 8.0246 1.5996 8.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0032 -77.3424 -83.6818 -10.5926 3.4155 -2.9819

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