GENERAL INFO

Title: 000136430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69625
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: -612.443190464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 1.5678 -0.0058 1.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2437 -74.2461 -98.7383 -0.0053 -0.0210 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -612.443190470 Eh
Zero-point correction 0.237802 Eh
Thermal correction to Energy 0.250957 Eh
Thermal correction to Enthalpy 0.251902 Eh
Thermal correction to Gibbs Free Energy 0.196374 Eh
Sum of electronic and zero-point Energies -612.205388 Eh
Sum of electronic and thermal Energies -612.192233 Eh
Sum of electronic and thermal Enthalpies -612.191289 Eh
Sum of electronic and thermal Free Energies -612.246817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 -1.5678 0.0065 1.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2437 -74.2736 -98.7383 0.0013 0.0213 -0.0013

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