GENERAL INFO

Title: 000033069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.795278381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4880 0.0726 -1.9658 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9453 -67.2730 -75.2517 -0.1509 -7.7856 -0.4629

JOB |

Energies

Energy Value Units
SCF Done: -463.795299643 Eh
Zero-point correction 0.282744 Eh
Thermal correction to Energy 0.295544 Eh
Thermal correction to Enthalpy 0.296488 Eh
Thermal correction to Gibbs Free Energy 0.243373 Eh
Sum of electronic and zero-point Energies -463.512556 Eh
Sum of electronic and thermal Energies -463.499756 Eh
Sum of electronic and thermal Enthalpies -463.498812 Eh
Sum of electronic and thermal Free Energies -463.551927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4871 0.2780 1.9476 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9099 -67.2574 -75.3709 -0.6549 -7.7168 -0.3525

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