GENERAL INFO

Title: 000057475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -609.149635327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3991 -3.8067 -0.0243 5.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1451 -73.5613 -88.5055 -15.0305 -0.0835 -0.0234

JOB |

Energies

Energy Value Units
SCF Done: -609.149634499 Eh
Zero-point correction 0.187781 Eh
Thermal correction to Energy 0.198708 Eh
Thermal correction to Enthalpy 0.199652 Eh
Thermal correction to Gibbs Free Energy 0.151602 Eh
Sum of electronic and zero-point Energies -608.961854 Eh
Sum of electronic and thermal Energies -608.950927 Eh
Sum of electronic and thermal Enthalpies -608.949983 Eh
Sum of electronic and thermal Free Energies -608.998033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4015 3.8039 0.0254 5.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9813 -73.7246 -88.5055 15.0693 0.0912 -0.0143

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