GENERAL INFO

Title: 000007695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4183
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: -613.150740517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6986 -1.7818 -0.8762 3.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6077 -69.4830 -78.1791 -5.9213 10.5517 -1.9866

JOB |

Energies

Energy Value Units
SCF Done: -613.150745246 Eh
Zero-point correction 0.198086 Eh
Thermal correction to Energy 0.210724 Eh
Thermal correction to Enthalpy 0.211668 Eh
Thermal correction to Gibbs Free Energy 0.156094 Eh
Sum of electronic and zero-point Energies -612.952659 Eh
Sum of electronic and thermal Energies -612.940021 Eh
Sum of electronic and thermal Enthalpies -612.939077 Eh
Sum of electronic and thermal Free Energies -612.994651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7154 -1.5329 1.2264 3.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0601 -69.4464 -78.7999 7.8825 9.1946 0.0683

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