GENERAL INFO

Title: 000070158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47308
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.825547017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -0.0131 -0.0027 0.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
40.2078 -50.3207 -79.4360 0.0020 4.5631 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -573.825547488 Eh
Zero-point correction 0.238008 Eh
Thermal correction to Energy 0.249748 Eh
Thermal correction to Enthalpy 0.250692 Eh
Thermal correction to Gibbs Free Energy 0.197941 Eh
Sum of electronic and zero-point Energies -573.587540 Eh
Sum of electronic and thermal Energies -573.575799 Eh
Sum of electronic and thermal Enthalpies -573.574855 Eh
Sum of electronic and thermal Free Energies -573.627606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0017 0.0008 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
40.2528 -50.3207 -79.4811 -0.0001 3.9268 -0.0003

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