GENERAL INFO

Title: 000139143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71504
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: -629.902381872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.5626 0.0000 3.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0050 -84.3852 -92.1391 -0.0003 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -629.902381872 Eh
Zero-point correction 0.183046 Eh
Thermal correction to Energy 0.193436 Eh
Thermal correction to Enthalpy 0.194380 Eh
Thermal correction to Gibbs Free Energy 0.147120 Eh
Sum of electronic and zero-point Energies -629.719336 Eh
Sum of electronic and thermal Energies -629.708946 Eh
Sum of electronic and thermal Enthalpies -629.708002 Eh
Sum of electronic and thermal Free Energies -629.755262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5626 0.0000 3.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0050 -84.1667 -92.1391 -0.0001 0.0002 -0.0005

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