GENERAL INFO

Title: 000069150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -726.130464069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3646 3.7776 -0.5338 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2775 -90.0415 -94.5541 9.8156 -11.0613 0.9189

JOB |

Energies

Energy Value Units
SCF Done: -726.130472457 Eh
Zero-point correction 0.194815 Eh
Thermal correction to Energy 0.208148 Eh
Thermal correction to Enthalpy 0.209092 Eh
Thermal correction to Gibbs Free Energy 0.154359 Eh
Sum of electronic and zero-point Energies -725.935658 Eh
Sum of electronic and thermal Energies -725.922325 Eh
Sum of electronic and thermal Enthalpies -725.921381 Eh
Sum of electronic and thermal Free Energies -725.976113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2696 -3.5704 1.4344 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6349 -93.5098 -93.1771 13.1089 3.2391 -2.8620

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