GENERAL INFO

Title: 000065019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -384.030655461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6201 0.6394 -0.3814 1.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2085 -56.9084 -53.8565 -0.7830 -4.0533 -0.6845

JOB |

Energies

Energy Value Units
SCF Done: -384.030655304 Eh
Zero-point correction 0.199604 Eh
Thermal correction to Energy 0.211462 Eh
Thermal correction to Enthalpy 0.212406 Eh
Thermal correction to Gibbs Free Energy 0.161776 Eh
Sum of electronic and zero-point Energies -383.831051 Eh
Sum of electronic and thermal Energies -383.819193 Eh
Sum of electronic and thermal Enthalpies -383.818249 Eh
Sum of electronic and thermal Free Energies -383.868879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5991 0.7038 0.3561 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8124 -56.8717 -53.9455 0.6565 -4.0815 0.9078

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