GENERAL INFO

Title: 000070016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 3
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: -613.122585368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8948 3.0813 -2.4556 4.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8149 -69.6572 -78.6979 -5.9728 -5.8695 2.0108

JOB |

Energies

Energy Value Units
SCF Done: -613.122570380 Eh
Zero-point correction 0.197801 Eh
Thermal correction to Energy 0.211140 Eh
Thermal correction to Enthalpy 0.212084 Eh
Thermal correction to Gibbs Free Energy 0.158180 Eh
Sum of electronic and zero-point Energies -612.924769 Eh
Sum of electronic and thermal Energies -612.911430 Eh
Sum of electronic and thermal Enthalpies -612.910486 Eh
Sum of electronic and thermal Free Energies -612.964390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9270 -3.0046 2.5115 4.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5741 -70.3046 -79.8724 5.7642 6.0503 1.8867

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