GENERAL INFO

Title: 000179388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110123
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: -629.871245962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3296 5.0935 -0.2412 5.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4866 -85.8973 -89.6314 -8.9586 0.3756 -0.0851

JOB |

Energies

Energy Value Units
SCF Done: -629.871266387 Eh
Zero-point correction 0.180991 Eh
Thermal correction to Energy 0.192066 Eh
Thermal correction to Enthalpy 0.193010 Eh
Thermal correction to Gibbs Free Energy 0.144044 Eh
Sum of electronic and zero-point Energies -629.690275 Eh
Sum of electronic and thermal Energies -629.679200 Eh
Sum of electronic and thermal Enthalpies -629.678256 Eh
Sum of electronic and thermal Free Energies -629.727222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8436 -4.9368 -0.0012 5.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2788 -83.7362 -89.6313 -9.6984 0.0004 -0.0058

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