GENERAL INFO

Title: 000039182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -345.183858083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2996 -1.3231 0.1473 9.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4405 -41.2889 -41.0509 -4.4561 0.4354 0.0830

JOB |

Energies

Energy Value Units
SCF Done: -345.183812541 Eh
Zero-point correction 0.186888 Eh
Thermal correction to Energy 0.196899 Eh
Thermal correction to Enthalpy 0.197843 Eh
Thermal correction to Gibbs Free Energy 0.151352 Eh
Sum of electronic and zero-point Energies -344.996925 Eh
Sum of electronic and thermal Energies -344.986914 Eh
Sum of electronic and thermal Enthalpies -344.985969 Eh
Sum of electronic and thermal Free Energies -345.032461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3216 -1.0420 -0.0004 8.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5154 -40.9574 -41.0384 -4.4725 0.0017 0.0029

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