GENERAL INFO

Title: 000001853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 1
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: -629.981341212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3906 -3.0471 0.0001 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6617 -84.3872 -92.0458 -11.3194 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -629.981341497 Eh
Zero-point correction 0.184517 Eh
Thermal correction to Energy 0.195043 Eh
Thermal correction to Enthalpy 0.195987 Eh
Thermal correction to Gibbs Free Energy 0.148255 Eh
Sum of electronic and zero-point Energies -629.796825 Eh
Sum of electronic and thermal Energies -629.786299 Eh
Sum of electronic and thermal Enthalpies -629.785355 Eh
Sum of electronic and thermal Free Energies -629.833087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4085 -3.0330 -0.0001 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7982 -84.1142 -92.0458 11.3342 0.0004 0.0002

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