GENERAL INFO

Title: 000140610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72569
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: -629.911779377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7682 1.5518 -0.4279 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9496 -73.0037 -90.5222 9.6927 -2.6828 -0.2142

JOB |

Energies

Energy Value Units
SCF Done: -629.911779396 Eh
Zero-point correction 0.180194 Eh
Thermal correction to Energy 0.192344 Eh
Thermal correction to Enthalpy 0.193288 Eh
Thermal correction to Gibbs Free Energy 0.141255 Eh
Sum of electronic and zero-point Energies -629.731585 Eh
Sum of electronic and thermal Energies -629.719436 Eh
Sum of electronic and thermal Enthalpies -629.718492 Eh
Sum of electronic and thermal Free Energies -629.770524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7760 1.5252 -0.4179 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3157 -73.1171 -90.5314 9.6556 -2.6352 -0.1553

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