GENERAL INFO

Title: 000036918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23509
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: -670.119310218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9749 -3.6657 0.0002 5.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1793 -89.9912 -104.3256 -4.1654 0.0019 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -670.119312190 Eh
Zero-point correction 0.217677 Eh
Thermal correction to Energy 0.229536 Eh
Thermal correction to Enthalpy 0.230480 Eh
Thermal correction to Gibbs Free Energy 0.179858 Eh
Sum of electronic and zero-point Energies -669.901636 Eh
Sum of electronic and thermal Energies -669.889776 Eh
Sum of electronic and thermal Enthalpies -669.888832 Eh
Sum of electronic and thermal Free Energies -669.939454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9829 -3.6570 0.0002 5.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3826 -90.2637 -104.3257 -4.4280 0.0019 -0.0008

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