GENERAL INFO

Title: 000081387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49996
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: -609.144815091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8842 4.2762 0.0006 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9871 -65.0945 -88.3991 15.0195 0.0023 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -609.144764770 Eh
Zero-point correction 0.187867 Eh
Thermal correction to Energy 0.199582 Eh
Thermal correction to Enthalpy 0.200526 Eh
Thermal correction to Gibbs Free Energy 0.149358 Eh
Sum of electronic and zero-point Energies -608.956897 Eh
Sum of electronic and thermal Energies -608.945183 Eh
Sum of electronic and thermal Enthalpies -608.944239 Eh
Sum of electronic and thermal Free Energies -608.995407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6836 -4.3128 0.0006 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3980 -66.8743 -88.3981 14.9193 -0.0023 -0.0007

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