GENERAL INFO

Title: 000256498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162732
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: -462.580855867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2138 0.1120 -0.9505 0.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5535 -69.9387 -68.8954 1.9998 1.2412 -0.8109

JOB |

Energies

Energy Value Units
SCF Done: -462.580847475 Eh
Zero-point correction 0.255044 Eh
Thermal correction to Energy 0.269450 Eh
Thermal correction to Enthalpy 0.270394 Eh
Thermal correction to Gibbs Free Energy 0.212412 Eh
Sum of electronic and zero-point Energies -462.325803 Eh
Sum of electronic and thermal Energies -462.311398 Eh
Sum of electronic and thermal Enthalpies -462.310453 Eh
Sum of electronic and thermal Free Energies -462.368435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2151 0.0549 -0.9553 0.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5959 -70.0058 -68.7704 2.1413 1.1608 -0.7457

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