GENERAL INFO

Title: 000017599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11604
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: -670.181725671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5668 0.2578 0.0009 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4775 -82.7776 -107.1469 2.9805 0.0052 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -670.181726636 Eh
Zero-point correction 0.219638 Eh
Thermal correction to Energy 0.231765 Eh
Thermal correction to Enthalpy 0.232710 Eh
Thermal correction to Gibbs Free Energy 0.182046 Eh
Sum of electronic and zero-point Energies -669.962089 Eh
Sum of electronic and thermal Energies -669.949961 Eh
Sum of electronic and thermal Enthalpies -669.949017 Eh
Sum of electronic and thermal Free Energies -669.999681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5696 -0.2157 0.0009 3.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7876 -82.8518 -107.1470 2.7772 -0.0057 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License