GENERAL INFO

Title: 000058945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38032
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: -575.575686501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7067 -1.3187 -0.4773 2.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7041 -79.9494 -87.8731 2.0840 1.6602 0.2831

JOB |

Energies

Energy Value Units
SCF Done: -575.575691774 Eh
Zero-point correction 0.253528 Eh
Thermal correction to Energy 0.267261 Eh
Thermal correction to Enthalpy 0.268205 Eh
Thermal correction to Gibbs Free Energy 0.212741 Eh
Sum of electronic and zero-point Energies -575.322164 Eh
Sum of electronic and thermal Energies -575.308431 Eh
Sum of electronic and thermal Enthalpies -575.307486 Eh
Sum of electronic and thermal Free Energies -575.362951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7306 -1.2693 0.5236 2.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3354 -80.1176 -87.8565 -1.7001 2.0942 -0.2777

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