GENERAL INFO

Title: 000096693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64082
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: -612.467656557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2736 -0.1094 0.0336 0.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3578 -78.1770 -96.7545 1.9703 -1.3825 0.7708

JOB |

Energies

Energy Value Units
SCF Done: -612.467655629 Eh
Zero-point correction 0.238077 Eh
Thermal correction to Energy 0.252047 Eh
Thermal correction to Enthalpy 0.252991 Eh
Thermal correction to Gibbs Free Energy 0.197546 Eh
Sum of electronic and zero-point Energies -612.229578 Eh
Sum of electronic and thermal Energies -612.215609 Eh
Sum of electronic and thermal Enthalpies -612.214665 Eh
Sum of electronic and thermal Free Energies -612.270109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2734 0.1109 -0.0315 0.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3885 -78.1233 -96.8048 -2.1857 0.6993 0.5066

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