GENERAL INFO

Title: 000148375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80280
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: -609.126179785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2707 5.3296 -0.0026 5.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4654 -74.1893 -85.3455 4.3475 -0.0131 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -609.126146621 Eh
Zero-point correction 0.186322 Eh
Thermal correction to Energy 0.197254 Eh
Thermal correction to Enthalpy 0.198199 Eh
Thermal correction to Gibbs Free Energy 0.148927 Eh
Sum of electronic and zero-point Energies -608.939825 Eh
Sum of electronic and thermal Energies -608.928892 Eh
Sum of electronic and thermal Enthalpies -608.927948 Eh
Sum of electronic and thermal Free Energies -608.977219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4878 -5.3140 0.0033 5.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2201 -75.0109 -85.3447 -3.9546 0.0143 -0.0052

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