GENERAL INFO

Title: 000137693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70802
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: -384.081832433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.4112 3.4615 3.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4177 -54.7741 -62.7481 0.0007 -0.0004 0.7501

JOB |

Energies

Energy Value Units
SCF Done: -384.081811411 Eh
Zero-point correction 0.199678 Eh
Thermal correction to Energy 0.210126 Eh
Thermal correction to Enthalpy 0.211070 Eh
Thermal correction to Gibbs Free Energy 0.164735 Eh
Sum of electronic and zero-point Energies -383.882133 Eh
Sum of electronic and thermal Energies -383.871686 Eh
Sum of electronic and thermal Enthalpies -383.870741 Eh
Sum of electronic and thermal Free Energies -383.917076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.1259 -3.4837 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4173 -54.7163 -63.3329 -0.0007 0.0003 0.2559

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