GENERAL INFO

Title: 000107762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 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: -670.204005458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7515 0.0000 -0.0065 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9572 -83.7204 -107.0749 0.0002 0.0367 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -670.204005463 Eh
Zero-point correction 0.220419 Eh
Thermal correction to Energy 0.232256 Eh
Thermal correction to Enthalpy 0.233201 Eh
Thermal correction to Gibbs Free Energy 0.183419 Eh
Sum of electronic and zero-point Energies -669.983586 Eh
Sum of electronic and thermal Energies -669.971749 Eh
Sum of electronic and thermal Enthalpies -669.970805 Eh
Sum of electronic and thermal Free Energies -670.020587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7515 0.0000 0.0065 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3240 -83.7204 -107.0749 -0.0001 -0.0363 0.0000

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