GENERAL INFO

Title: 000149628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82998
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: -726.128103929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1807 -5.2524 0.0004 5.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5002 -92.8262 -94.6340 -19.2996 0.0012 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -726.128053694 Eh
Zero-point correction 0.195221 Eh
Thermal correction to Energy 0.208283 Eh
Thermal correction to Enthalpy 0.209227 Eh
Thermal correction to Gibbs Free Energy 0.155545 Eh
Sum of electronic and zero-point Energies -725.932833 Eh
Sum of electronic and thermal Energies -725.919771 Eh
Sum of electronic and thermal Enthalpies -725.918827 Eh
Sum of electronic and thermal Free Energies -725.972508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8377 5.3183 0.0004 5.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9512 -95.9038 -94.6338 -18.6811 -0.0010 -0.0004

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