GENERAL INFO

Title: 000142693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2
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: -462.563865997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0781 -0.0050 0.1297 0.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4154 -65.8879 -71.3187 0.0062 -1.6156 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -462.563865113 Eh
Zero-point correction 0.262536 Eh
Thermal correction to Energy 0.273313 Eh
Thermal correction to Enthalpy 0.274257 Eh
Thermal correction to Gibbs Free Energy 0.225487 Eh
Sum of electronic and zero-point Energies -462.301329 Eh
Sum of electronic and thermal Energies -462.290552 Eh
Sum of electronic and thermal Enthalpies -462.289608 Eh
Sum of electronic and thermal Free Energies -462.338378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 0.0048 0.1295 0.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4077 -65.8880 -71.3265 0.0039 1.6022 -0.0081

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