GENERAL INFO

Title: 000007577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2
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: -612.468829838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0000 2.2716 2.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4907 -76.5335 -88.1668 0.0107 -0.0015 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -612.468829840 Eh
Zero-point correction 0.238031 Eh
Thermal correction to Energy 0.251063 Eh
Thermal correction to Enthalpy 0.252007 Eh
Thermal correction to Gibbs Free Energy 0.198054 Eh
Sum of electronic and zero-point Energies -612.230799 Eh
Sum of electronic and thermal Energies -612.217767 Eh
Sum of electronic and thermal Enthalpies -612.216823 Eh
Sum of electronic and thermal Free Energies -612.270776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0021 -2.2716 2.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4907 -76.5335 -88.3288 -0.0097 -0.0057 -0.0090

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