GENERAL INFO

Title: 000238506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2
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: -463.795015092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0702 -0.0681 0.0144 0.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6499 -66.4800 -73.3757 -0.4071 -1.1356 3.9436

JOB |

Energies

Energy Value Units
SCF Done: -463.795011864 Eh
Zero-point correction 0.283163 Eh
Thermal correction to Energy 0.295870 Eh
Thermal correction to Enthalpy 0.296814 Eh
Thermal correction to Gibbs Free Energy 0.243699 Eh
Sum of electronic and zero-point Energies -463.511849 Eh
Sum of electronic and thermal Energies -463.499142 Eh
Sum of electronic and thermal Enthalpies -463.498198 Eh
Sum of electronic and thermal Free Energies -463.551313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0699 0.0681 -0.0159 0.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6496 -66.3028 -73.5637 0.4606 1.1423 3.7656

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