GENERAL INFO

Title: 000153323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98303
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: -462.540523303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2222 -0.0756 0.6870 0.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9751 -66.4549 -71.4630 0.0619 1.4604 0.5444

JOB |

Energies

Energy Value Units
SCF Done: -462.540522753 Eh
Zero-point correction 0.258400 Eh
Thermal correction to Energy 0.270160 Eh
Thermal correction to Enthalpy 0.271104 Eh
Thermal correction to Gibbs Free Energy 0.221681 Eh
Sum of electronic and zero-point Energies -462.282123 Eh
Sum of electronic and thermal Energies -462.270363 Eh
Sum of electronic and thermal Enthalpies -462.269419 Eh
Sum of electronic and thermal Free Energies -462.318842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 -0.1789 0.6695 0.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9622 -66.7050 -71.2884 -0.0748 1.4085 1.2670

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