GENERAL INFO

Title: 000241502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146445
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: -462.609067371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 0.0150 0.0964 0.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2286 -64.2949 -72.8283 0.5262 -0.7296 2.7684

JOB |

Energies

Energy Value Units
SCF Done: -462.609094484 Eh
Zero-point correction 0.263573 Eh
Thermal correction to Energy 0.273924 Eh
Thermal correction to Enthalpy 0.274868 Eh
Thermal correction to Gibbs Free Energy 0.228794 Eh
Sum of electronic and zero-point Energies -462.345521 Eh
Sum of electronic and thermal Energies -462.335171 Eh
Sum of electronic and thermal Enthalpies -462.334226 Eh
Sum of electronic and thermal Free Energies -462.380300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1860 0.0188 -0.0979 0.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2490 -64.1073 -72.9963 -0.5315 -0.8213 -2.4492

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