GENERAL INFO

Title: 000009202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8206
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: -670.186691963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8149 -1.5901 -0.0001 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3348 -79.0099 -107.0854 2.9862 0.0004 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -670.186691504 Eh
Zero-point correction 0.220088 Eh
Thermal correction to Energy 0.231716 Eh
Thermal correction to Enthalpy 0.232660 Eh
Thermal correction to Gibbs Free Energy 0.182639 Eh
Sum of electronic and zero-point Energies -669.966604 Eh
Sum of electronic and thermal Energies -669.954976 Eh
Sum of electronic and thermal Enthalpies -669.954032 Eh
Sum of electronic and thermal Free Energies -670.004052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8175 -1.5888 -0.0001 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3358 -79.0391 -107.0854 2.9845 0.0002 0.0026

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