GENERAL INFO

Title: 000244877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N
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: -671.350727626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0889 -0.2639 1.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0648 -85.6603 -108.3926 0.0000 0.0006 1.5942

JOB |

Energies

Energy Value Units
SCF Done: -671.350728460 Eh
Zero-point correction 0.240564 Eh
Thermal correction to Energy 0.253868 Eh
Thermal correction to Enthalpy 0.254812 Eh
Thermal correction to Gibbs Free Energy 0.198904 Eh
Sum of electronic and zero-point Energies -671.110165 Eh
Sum of electronic and thermal Energies -671.096861 Eh
Sum of electronic and thermal Enthalpies -671.095917 Eh
Sum of electronic and thermal Free Energies -671.151825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0820 0.2910 1.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0648 -85.6280 -108.4633 0.0000 -0.0001 1.0391

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