GENERAL INFO

Title: 000037796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.583816958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9417 1.3446 -0.4134 1.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3166 -72.6310 -87.8964 -10.6609 1.8716 -1.9709

JOB |

Energies

Energy Value Units
SCF Done: -575.583853591 Eh
Zero-point correction 0.254455 Eh
Thermal correction to Energy 0.268446 Eh
Thermal correction to Enthalpy 0.269390 Eh
Thermal correction to Gibbs Free Energy 0.212526 Eh
Sum of electronic and zero-point Energies -575.329399 Eh
Sum of electronic and thermal Energies -575.315408 Eh
Sum of electronic and thermal Enthalpies -575.314464 Eh
Sum of electronic and thermal Free Energies -575.371328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0646 -1.2211 0.4905 1.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9287 -75.1192 -87.6641 10.9775 -2.7697 -2.5053

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