GENERAL INFO

Title: 000079441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -688.063295444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1920 -2.3570 -0.3215 2.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8635 -95.6368 -87.8438 -0.3766 -0.6836 -0.8177

JOB |

Energies

Energy Value Units
SCF Done: -688.063376480 Eh
Zero-point correction 0.188350 Eh
Thermal correction to Energy 0.201768 Eh
Thermal correction to Enthalpy 0.202713 Eh
Thermal correction to Gibbs Free Energy 0.147465 Eh
Sum of electronic and zero-point Energies -687.875026 Eh
Sum of electronic and thermal Energies -687.861608 Eh
Sum of electronic and thermal Enthalpies -687.860664 Eh
Sum of electronic and thermal Free Energies -687.915912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 -2.3859 0.0189 2.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8708 -95.2405 -87.7887 1.4780 0.0693 -0.0375

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