GENERAL INFO

Title: 000144221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -461.341763186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9927 -0.1686 0.1691 1.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6541 -64.1056 -70.0364 -0.5647 -0.9000 -0.6777

JOB |

Energies

Energy Value Units
SCF Done: -461.341780508 Eh
Zero-point correction 0.238255 Eh
Thermal correction to Energy 0.248251 Eh
Thermal correction to Enthalpy 0.249196 Eh
Thermal correction to Gibbs Free Energy 0.203833 Eh
Sum of electronic and zero-point Energies -461.103525 Eh
Sum of electronic and thermal Energies -461.093529 Eh
Sum of electronic and thermal Enthalpies -461.092585 Eh
Sum of electronic and thermal Free Energies -461.137948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0008 -0.0934 -0.1800 1.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7099 -64.2004 -69.8798 0.4815 -0.9007 1.1364

Report data Creative Commons License
This HTML file Creative Commons License