GENERAL INFO

Title: 000288882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2
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: -461.390866646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6963 0.7721 -2.9450 3.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6676 -65.5019 -75.7612 2.5215 -9.6704 2.8493

JOB |

Energies

Energy Value Units
SCF Done: -461.390862748 Eh
Zero-point correction 0.236514 Eh
Thermal correction to Energy 0.248282 Eh
Thermal correction to Enthalpy 0.249227 Eh
Thermal correction to Gibbs Free Energy 0.199442 Eh
Sum of electronic and zero-point Energies -461.154349 Eh
Sum of electronic and thermal Energies -461.142580 Eh
Sum of electronic and thermal Enthalpies -461.141636 Eh
Sum of electronic and thermal Free Energies -461.191421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5204 0.0126 -3.1362 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6523 -64.7641 -77.9434 0.0325 -9.7236 0.0447

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