GENERAL INFO

Title: 000008341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 2
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: -743.169976364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3803 1.2428 0.0004 3.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9087 -106.6412 -101.8670 1.6198 0.0040 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -743.169970756 Eh
Zero-point correction 0.193468 Eh
Thermal correction to Energy 0.206250 Eh
Thermal correction to Enthalpy 0.207194 Eh
Thermal correction to Gibbs Free Energy 0.154482 Eh
Sum of electronic and zero-point Energies -742.976502 Eh
Sum of electronic and thermal Energies -742.963721 Eh
Sum of electronic and thermal Enthalpies -742.962777 Eh
Sum of electronic and thermal Free Energies -743.015489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3984 -1.1924 0.0004 3.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2839 -106.7067 -101.8669 0.6767 -0.0030 0.0011

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