GENERAL INFO

Title: 000143662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -650.484779395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0874 0.0000 0.0000 0.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8672 -92.3323 -94.0615 0.0000 0.0003 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -650.484779396 Eh
Zero-point correction 0.247956 Eh
Thermal correction to Energy 0.259494 Eh
Thermal correction to Enthalpy 0.260439 Eh
Thermal correction to Gibbs Free Energy 0.210350 Eh
Sum of electronic and zero-point Energies -650.236823 Eh
Sum of electronic and thermal Energies -650.225285 Eh
Sum of electronic and thermal Enthalpies -650.224341 Eh
Sum of electronic and thermal Free Energies -650.274429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0874 0.0000 0.0000 0.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8824 -92.3323 -94.0615 0.0000 0.0003 -0.0081

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