GENERAL INFO

Title: 000157287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95092
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: -612.412649368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 1.1542 0.9758 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6389 -96.0003 -79.1860 1.0557 1.8132 0.7704

JOB |

Energies

Energy Value Units
SCF Done: -612.412648960 Eh
Zero-point correction 0.239122 Eh
Thermal correction to Energy 0.252152 Eh
Thermal correction to Enthalpy 0.253096 Eh
Thermal correction to Gibbs Free Energy 0.198276 Eh
Sum of electronic and zero-point Energies -612.173527 Eh
Sum of electronic and thermal Energies -612.160497 Eh
Sum of electronic and thermal Enthalpies -612.159553 Eh
Sum of electronic and thermal Free Energies -612.214373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0780 -0.7171 1.3280 1.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3357 -94.1161 -81.2011 -0.1844 -1.9093 5.0278

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