GENERAL INFO

Title: 000017565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11625
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: -386.465241033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4121 -0.3811 -1.5838 1.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1441 -60.7840 -56.9930 1.8274 6.8618 0.2802

JOB |

Energies

Energy Value Units
SCF Done: -386.465242178 Eh
Zero-point correction 0.246583 Eh
Thermal correction to Energy 0.259227 Eh
Thermal correction to Enthalpy 0.260171 Eh
Thermal correction to Gibbs Free Energy 0.207128 Eh
Sum of electronic and zero-point Energies -386.218659 Eh
Sum of electronic and thermal Energies -386.206015 Eh
Sum of electronic and thermal Enthalpies -386.205071 Eh
Sum of electronic and thermal Free Energies -386.258114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4388 0.4306 1.5638 1.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9126 -60.7553 -57.3790 -2.0509 -6.7147 0.3591

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