GENERAL INFO

Title: 000079675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51164
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: -688.232102576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4874 -5.5323 1.2254 7.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6542 -72.5654 -83.2868 -11.3045 -2.2299 2.9956

JOB |

Energies

Energy Value Units
SCF Done: -688.232106231 Eh
Zero-point correction 0.201076 Eh
Thermal correction to Energy 0.215924 Eh
Thermal correction to Enthalpy 0.216868 Eh
Thermal correction to Gibbs Free Energy 0.159096 Eh
Sum of electronic and zero-point Energies -688.031030 Eh
Sum of electronic and thermal Energies -688.016182 Eh
Sum of electronic and thermal Enthalpies -688.015238 Eh
Sum of electronic and thermal Free Energies -688.073010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1792 -5.6731 1.6104 7.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7058 -73.8625 -83.8595 -11.8182 -1.3357 2.8980

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