GENERAL INFO

Title: 000123485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91305
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: -609.101539083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8581 2.1757 0.3780 2.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5547 -75.4633 -85.4223 -4.2085 0.4500 -2.7686

JOB |

Energies

Energy Value Units
SCF Done: -609.101564497 Eh
Zero-point correction 0.187609 Eh
Thermal correction to Energy 0.199444 Eh
Thermal correction to Enthalpy 0.200388 Eh
Thermal correction to Gibbs Free Energy 0.149114 Eh
Sum of electronic and zero-point Energies -608.913955 Eh
Sum of electronic and thermal Energies -608.902120 Eh
Sum of electronic and thermal Enthalpies -608.901176 Eh
Sum of electronic and thermal Free Energies -608.952450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7860 2.2117 0.4973 2.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7765 -75.8204 -85.6168 -3.8314 0.7256 -2.7111

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