GENERAL INFO

Title: 000167898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -501.805481167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 -1.2911 0.1746 1.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0791 -75.2427 -75.1182 -1.5257 -0.4227 -1.6820

JOB |

Energies

Energy Value Units
SCF Done: -501.805447013 Eh
Zero-point correction 0.286622 Eh
Thermal correction to Energy 0.299733 Eh
Thermal correction to Enthalpy 0.300678 Eh
Thermal correction to Gibbs Free Energy 0.247056 Eh
Sum of electronic and zero-point Energies -501.518825 Eh
Sum of electronic and thermal Energies -501.505714 Eh
Sum of electronic and thermal Enthalpies -501.504769 Eh
Sum of electronic and thermal Free Energies -501.558391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -1.2763 0.2630 1.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1394 -74.2710 -76.1152 1.3136 -1.0152 1.2926

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