GENERAL INFO

Title: 000012734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62877
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: -384.090551498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0294 -0.0443 -2.0526 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1155 -56.4839 -58.2087 3.5673 0.0321 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -384.090548400 Eh
Zero-point correction 0.199088 Eh
Thermal correction to Energy 0.210939 Eh
Thermal correction to Enthalpy 0.211883 Eh
Thermal correction to Gibbs Free Energy 0.159589 Eh
Sum of electronic and zero-point Energies -383.891460 Eh
Sum of electronic and thermal Energies -383.879609 Eh
Sum of electronic and thermal Enthalpies -383.878665 Eh
Sum of electronic and thermal Free Energies -383.930959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 2.0530 0.0320 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2493 -58.9449 -56.3496 -0.0322 3.7000 -0.0258

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