GENERAL INFO

Title: 000041263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27506
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: -613.054942800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8447 3.7947 1.1706 4.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5286 -79.8564 -81.3883 -2.0679 6.9470 0.3838

JOB |

Energies

Energy Value Units
SCF Done: -613.054872476 Eh
Zero-point correction 0.196145 Eh
Thermal correction to Energy 0.209569 Eh
Thermal correction to Enthalpy 0.210513 Eh
Thermal correction to Gibbs Free Energy 0.152784 Eh
Sum of electronic and zero-point Energies -612.858728 Eh
Sum of electronic and thermal Energies -612.845303 Eh
Sum of electronic and thermal Enthalpies -612.844359 Eh
Sum of electronic and thermal Free Energies -612.902088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9471 3.6532 -1.4971 4.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5646 -81.7876 -80.4542 2.2211 8.2889 0.0703

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