GENERAL INFO

Title: 000019585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -574.398111967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3270 -2.6687 0.0529 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3660 -71.8012 -86.1547 -4.4147 1.4064 -0.8701

JOB |

Energies

Energy Value Units
SCF Done: -574.398077980 Eh
Zero-point correction 0.235403 Eh
Thermal correction to Energy 0.246957 Eh
Thermal correction to Enthalpy 0.247901 Eh
Thermal correction to Gibbs Free Energy 0.197150 Eh
Sum of electronic and zero-point Energies -574.162675 Eh
Sum of electronic and thermal Energies -574.151121 Eh
Sum of electronic and thermal Enthalpies -574.150177 Eh
Sum of electronic and thermal Free Energies -574.200928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 2.6655 -0.2563 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2040 -71.9805 -86.1131 -4.8651 -1.1831 -0.7077

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