GENERAL INFO

Title: 000087462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55890
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: -629.931304894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2194 -2.0334 0.0000 2.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0059 -78.9425 -92.3708 4.3701 -0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -629.931299994 Eh
Zero-point correction 0.182220 Eh
Thermal correction to Energy 0.192937 Eh
Thermal correction to Enthalpy 0.193881 Eh
Thermal correction to Gibbs Free Energy 0.145972 Eh
Sum of electronic and zero-point Energies -629.749080 Eh
Sum of electronic and thermal Energies -629.738363 Eh
Sum of electronic and thermal Enthalpies -629.737419 Eh
Sum of electronic and thermal Free Energies -629.785328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1838 -2.0543 0.0000 2.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9542 -78.9946 -92.3709 -4.0924 -0.0001 -0.0005

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