GENERAL INFO

Title: 000072584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45808
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: -629.939052676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3791 -0.9863 -0.0003 1.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2633 -92.4776 -89.2856 -0.3009 0.0005 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -629.939062020 Eh
Zero-point correction 0.181679 Eh
Thermal correction to Energy 0.193192 Eh
Thermal correction to Enthalpy 0.194137 Eh
Thermal correction to Gibbs Free Energy 0.143636 Eh
Sum of electronic and zero-point Energies -629.757383 Eh
Sum of electronic and thermal Energies -629.745870 Eh
Sum of electronic and thermal Enthalpies -629.744925 Eh
Sum of electronic and thermal Free Energies -629.795426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3455 -0.9986 0.0003 1.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3121 -92.3796 -89.2855 -0.6822 0.0004 -0.0008

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