GENERAL INFO

Title: 000076108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2
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: -533.916579629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 3.2867 -0.0006 3.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8545 -81.5314 -73.4500 -0.4244 0.0034 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -533.916579965 Eh
Zero-point correction 0.180971 Eh
Thermal correction to Energy 0.190885 Eh
Thermal correction to Enthalpy 0.191829 Eh
Thermal correction to Gibbs Free Energy 0.145014 Eh
Sum of electronic and zero-point Energies -533.735609 Eh
Sum of electronic and thermal Energies -533.725695 Eh
Sum of electronic and thermal Enthalpies -533.724751 Eh
Sum of electronic and thermal Free Energies -533.771566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 3.2866 -0.0025 3.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8504 -81.8653 -73.4501 -0.5099 0.0017 0.0152

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