GENERAL INFO

Title: 000094283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -611.951691257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3198 -2.8060 -0.0133 3.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7282 -78.1403 -79.5824 0.3832 -0.2903 -0.0617

JOB |

Energies

Energy Value Units
SCF Done: -611.951690499 Eh
Zero-point correction 0.176068 Eh
Thermal correction to Energy 0.188695 Eh
Thermal correction to Enthalpy 0.189639 Eh
Thermal correction to Gibbs Free Energy 0.135989 Eh
Sum of electronic and zero-point Energies -611.775623 Eh
Sum of electronic and thermal Energies -611.762996 Eh
Sum of electronic and thermal Enthalpies -611.762052 Eh
Sum of electronic and thermal Free Energies -611.815701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3004 2.8220 0.0012 3.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2126 -78.1486 -79.5854 -0.1374 0.0015 -0.0015

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