GENERAL INFO

Title: 000068261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40553
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: -609.139208075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9709 1.7910 0.0162 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6809 -90.9243 -82.2263 -1.4327 0.4094 -0.1938

JOB |

Energies

Energy Value Units
SCF Done: -609.139207671 Eh
Zero-point correction 0.189034 Eh
Thermal correction to Energy 0.199451 Eh
Thermal correction to Enthalpy 0.200395 Eh
Thermal correction to Gibbs Free Energy 0.152914 Eh
Sum of electronic and zero-point Energies -608.950174 Eh
Sum of electronic and thermal Energies -608.939757 Eh
Sum of electronic and thermal Enthalpies -608.938812 Eh
Sum of electronic and thermal Free Energies -608.986294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9642 -1.7984 0.0057 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0603 -90.8633 -82.2225 -1.4168 -0.5033 0.1894

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