GENERAL INFO

Title: 000136495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69565
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: -384.084463389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3352 0.9215 -0.9561 4.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3871 -55.8355 -55.0102 -6.1251 0.4301 -1.7265

JOB |

Energies

Energy Value Units
SCF Done: -384.084461163 Eh
Zero-point correction 0.201114 Eh
Thermal correction to Energy 0.212579 Eh
Thermal correction to Enthalpy 0.213524 Eh
Thermal correction to Gibbs Free Energy 0.162797 Eh
Sum of electronic and zero-point Energies -383.883348 Eh
Sum of electronic and thermal Energies -383.871882 Eh
Sum of electronic and thermal Enthalpies -383.870938 Eh
Sum of electronic and thermal Free Energies -383.921664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3247 1.0118 0.9108 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2856 -55.9597 -55.1345 6.8664 0.4287 1.7371

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