GENERAL INFO

Title: 000086626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58442
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: -613.149395896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8835 0.7223 -1.8384 4.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1331 -74.4817 -80.2588 -2.0511 -0.4589 -2.8052

JOB |

Energies

Energy Value Units
SCF Done: -613.149394960 Eh
Zero-point correction 0.198861 Eh
Thermal correction to Energy 0.211145 Eh
Thermal correction to Enthalpy 0.212089 Eh
Thermal correction to Gibbs Free Energy 0.161544 Eh
Sum of electronic and zero-point Energies -612.950533 Eh
Sum of electronic and thermal Energies -612.938250 Eh
Sum of electronic and thermal Enthalpies -612.937306 Eh
Sum of electronic and thermal Free Energies -612.987851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9077 0.6187 1.8248 4.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1988 -74.4382 -80.1904 2.1530 -0.1613 2.9513

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