GENERAL INFO

Title: 000009196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8212
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: -670.189153791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2919 1.5427 -0.0001 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2763 -80.4062 -107.0596 -0.6932 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -670.189154364 Eh
Zero-point correction 0.220215 Eh
Thermal correction to Energy 0.231877 Eh
Thermal correction to Enthalpy 0.232821 Eh
Thermal correction to Gibbs Free Energy 0.182706 Eh
Sum of electronic and zero-point Energies -669.968940 Eh
Sum of electronic and thermal Energies -669.957277 Eh
Sum of electronic and thermal Enthalpies -669.956333 Eh
Sum of electronic and thermal Free Energies -670.006449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 -1.5417 0.0001 1.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2779 -80.4554 -107.0596 0.6677 0.0002 -0.0003

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