GENERAL INFO

Title: 000186422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110428
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: -629.943492293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9462 2.6241 0.0200 3.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0262 -74.1236 -92.1899 -2.7681 0.0586 0.2944

JOB |

Energies

Energy Value Units
SCF Done: -629.943485890 Eh
Zero-point correction 0.182349 Eh
Thermal correction to Energy 0.193306 Eh
Thermal correction to Enthalpy 0.194250 Eh
Thermal correction to Gibbs Free Energy 0.145661 Eh
Sum of electronic and zero-point Energies -629.761137 Eh
Sum of electronic and thermal Energies -629.750180 Eh
Sum of electronic and thermal Enthalpies -629.749236 Eh
Sum of electronic and thermal Free Energies -629.797825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8970 2.6600 0.0003 3.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9550 -74.1441 -92.1955 2.7672 -0.0007 -0.0007

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