GENERAL INFO

Title: 000093874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -460.208668479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7920 -2.8659 -0.4601 3.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5852 -66.2494 -69.0214 -0.8338 3.4882 0.0769

JOB |

Energies

Energy Value Units
SCF Done: -460.208703526 Eh
Zero-point correction 0.213616 Eh
Thermal correction to Energy 0.225060 Eh
Thermal correction to Enthalpy 0.226004 Eh
Thermal correction to Gibbs Free Energy 0.175060 Eh
Sum of electronic and zero-point Energies -459.995088 Eh
Sum of electronic and thermal Energies -459.983644 Eh
Sum of electronic and thermal Enthalpies -459.982699 Eh
Sum of electronic and thermal Free Energies -460.033644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8203 2.7146 -1.0052 3.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1567 -66.4012 -69.0043 -1.8596 -2.9440 -0.5973

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