GENERAL INFO

Title: 000239294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2
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: -462.585190830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8795 1.5564 1.0482 2.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0852 -75.0658 -68.8150 -3.1337 -4.2519 -0.6321

JOB |

Energies

Energy Value Units
SCF Done: -462.585119832 Eh
Zero-point correction 0.256299 Eh
Thermal correction to Energy 0.269847 Eh
Thermal correction to Enthalpy 0.270791 Eh
Thermal correction to Gibbs Free Energy 0.214130 Eh
Sum of electronic and zero-point Energies -462.328820 Eh
Sum of electronic and thermal Energies -462.315273 Eh
Sum of electronic and thermal Enthalpies -462.314328 Eh
Sum of electronic and thermal Free Energies -462.370990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5966 1.5292 1.2653 2.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3862 -74.4948 -70.3864 -2.5826 -2.4728 -1.1856

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