GENERAL INFO

Title: 000044656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -499.437552595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9706 0.6155 1.4930 1.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5292 -75.7747 -70.0246 2.9448 6.2517 -3.1368

JOB |

Energies

Energy Value Units
SCF Done: -499.437503735 Eh
Zero-point correction 0.241817 Eh
Thermal correction to Energy 0.254775 Eh
Thermal correction to Enthalpy 0.255719 Eh
Thermal correction to Gibbs Free Energy 0.202218 Eh
Sum of electronic and zero-point Energies -499.195686 Eh
Sum of electronic and thermal Energies -499.182729 Eh
Sum of electronic and thermal Enthalpies -499.181785 Eh
Sum of electronic and thermal Free Energies -499.235286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 1.4169 0.7394 1.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6615 -76.7569 -69.3524 5.7091 2.7682 2.2842

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