GENERAL INFO

Title: 000007490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4364
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: -499.451800209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3782 -67.2232 -79.3573 -0.0008 0.0212 0.4146

JOB |

Energies

Energy Value Units
SCF Done: -499.451798049 Eh
Zero-point correction 0.240637 Eh
Thermal correction to Energy 0.254372 Eh
Thermal correction to Enthalpy 0.255316 Eh
Thermal correction to Gibbs Free Energy 0.198722 Eh
Sum of electronic and zero-point Energies -499.211161 Eh
Sum of electronic and thermal Energies -499.197426 Eh
Sum of electronic and thermal Enthalpies -499.196482 Eh
Sum of electronic and thermal Free Energies -499.253077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3777 -67.2089 -79.3714 -0.0001 -0.0143 -0.0052

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