GENERAL INFO

Title: 000069533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41626
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: -386.492844511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.1291 0.0382 2.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7478 -57.7107 -54.5717 -0.0041 -0.0217 0.0427

JOB |

Energies

Energy Value Units
SCF Done: -386.492847097 Eh
Zero-point correction 0.247396 Eh
Thermal correction to Energy 0.260063 Eh
Thermal correction to Enthalpy 0.261008 Eh
Thermal correction to Gibbs Free Energy 0.208011 Eh
Sum of electronic and zero-point Energies -386.245451 Eh
Sum of electronic and thermal Energies -386.232784 Eh
Sum of electronic and thermal Enthalpies -386.231840 Eh
Sum of electronic and thermal Free Energies -386.284836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1295 0.0016 2.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7478 -57.8401 -54.5712 -0.0006 -0.0093 0.0127

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