GENERAL INFO

Title: 000031633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.742141787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7636 -1.9883 -0.1483 4.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2275 -60.7875 -97.6878 -3.6827 -0.7366 0.7769

JOB |

Energies

Energy Value Units
SCF Done: -649.742139249 Eh
Zero-point correction 0.237524 Eh
Thermal correction to Energy 0.250133 Eh
Thermal correction to Enthalpy 0.251077 Eh
Thermal correction to Gibbs Free Energy 0.199100 Eh
Sum of electronic and zero-point Energies -649.504615 Eh
Sum of electronic and thermal Energies -649.492006 Eh
Sum of electronic and thermal Enthalpies -649.491062 Eh
Sum of electronic and thermal Free Energies -649.543039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4871 1.5928 -0.1261 3.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6132 -61.1066 -97.6967 -2.9978 0.6750 -0.5400

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