GENERAL INFO

Title: 000167896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103227
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: -462.543836240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 -1.0329 -0.6812 1.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8836 -69.9487 -68.0777 2.6203 0.4901 1.0727

JOB |

Energies

Energy Value Units
SCF Done: -462.543798878 Eh
Zero-point correction 0.257925 Eh
Thermal correction to Energy 0.270214 Eh
Thermal correction to Enthalpy 0.271159 Eh
Thermal correction to Gibbs Free Energy 0.218483 Eh
Sum of electronic and zero-point Energies -462.285874 Eh
Sum of electronic and thermal Energies -462.273585 Eh
Sum of electronic and thermal Enthalpies -462.272640 Eh
Sum of electronic and thermal Free Energies -462.325316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2097 1.0291 -0.7129 1.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5548 -70.3278 -68.1289 2.3365 -0.6253 -0.8851

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