GENERAL INFO

Title: 000290341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO
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: -629.951228388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5071 -3.4588 0.0001 3.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0869 -85.2039 -92.1701 -0.1059 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -629.951231041 Eh
Zero-point correction 0.183461 Eh
Thermal correction to Energy 0.193936 Eh
Thermal correction to Enthalpy 0.194880 Eh
Thermal correction to Gibbs Free Energy 0.147345 Eh
Sum of electronic and zero-point Energies -629.767770 Eh
Sum of electronic and thermal Energies -629.757295 Eh
Sum of electronic and thermal Enthalpies -629.756351 Eh
Sum of electronic and thermal Free Energies -629.803886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4667 -3.4761 0.0001 3.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1419 -85.1593 -92.1701 0.0730 -0.0001 -0.0003

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