GENERAL INFO

Title: 000149598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83019
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: -743.095211256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6186 -1.0924 0.0010 6.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4223 -83.4910 -101.4073 -14.7901 -0.0022 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -743.095228842 Eh
Zero-point correction 0.190627 Eh
Thermal correction to Energy 0.204024 Eh
Thermal correction to Enthalpy 0.204968 Eh
Thermal correction to Gibbs Free Energy 0.150517 Eh
Sum of electronic and zero-point Energies -742.904602 Eh
Sum of electronic and thermal Energies -742.891205 Eh
Sum of electronic and thermal Enthalpies -742.890261 Eh
Sum of electronic and thermal Free Energies -742.944712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6487 -0.8896 0.0010 6.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3787 -84.4720 -101.4074 -15.4993 -0.0028 -0.0013

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