GENERAL INFO

Title: 000008084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5568
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: -386.459591085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8565 -0.5715 0.1852 1.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2772 -57.0596 -60.7625 -1.1673 2.2727 0.4258

JOB |

Energies

Energy Value Units
SCF Done: -386.459588458 Eh
Zero-point correction 0.245306 Eh
Thermal correction to Energy 0.257396 Eh
Thermal correction to Enthalpy 0.258340 Eh
Thermal correction to Gibbs Free Energy 0.207256 Eh
Sum of electronic and zero-point Energies -386.214282 Eh
Sum of electronic and thermal Energies -386.202193 Eh
Sum of electronic and thermal Enthalpies -386.201249 Eh
Sum of electronic and thermal Free Energies -386.252333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 0.5113 -0.3315 1.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2516 -57.1322 -60.8032 0.5960 -2.4866 -0.4822

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