GENERAL INFO

Title: 000104477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.475433641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1668 -1.2043 1.6640 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3097 -61.9809 -60.7097 -2.2062 2.3843 5.1290

JOB |

Energies

Energy Value Units
SCF Done: -386.475353196 Eh
Zero-point correction 0.245409 Eh
Thermal correction to Energy 0.257580 Eh
Thermal correction to Enthalpy 0.258524 Eh
Thermal correction to Gibbs Free Energy 0.208869 Eh
Sum of electronic and zero-point Energies -386.229944 Eh
Sum of electronic and thermal Energies -386.217773 Eh
Sum of electronic and thermal Enthalpies -386.216829 Eh
Sum of electronic and thermal Free Energies -386.266484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8115 -1.3409 1.7671 2.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5804 -62.2009 -61.4478 -0.5844 1.0882 5.7252

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