GENERAL INFO

Title: 000238924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO2
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: -705.134399064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -0.5209 -0.0002 0.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5659 -81.5576 -97.5451 0.7619 0.0000 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -705.134392597 Eh
Zero-point correction 0.188065 Eh
Thermal correction to Energy 0.199778 Eh
Thermal correction to Enthalpy 0.200722 Eh
Thermal correction to Gibbs Free Energy 0.150267 Eh
Sum of electronic and zero-point Energies -704.946327 Eh
Sum of electronic and thermal Energies -704.934615 Eh
Sum of electronic and thermal Enthalpies -704.933670 Eh
Sum of electronic and thermal Free Energies -704.984126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0495 0.5199 -0.0002 0.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5260 -81.5522 -97.5452 0.7118 0.0000 0.0013

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