GENERAL INFO

Title: 000074639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41988
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: -499.440189901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7122 -72.7679 -71.1122 21.4244 -0.2431 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -499.440192908 Eh
Zero-point correction 0.239416 Eh
Thermal correction to Energy 0.253921 Eh
Thermal correction to Enthalpy 0.254865 Eh
Thermal correction to Gibbs Free Energy 0.195689 Eh
Sum of electronic and zero-point Energies -499.200777 Eh
Sum of electronic and thermal Energies -499.186272 Eh
Sum of electronic and thermal Enthalpies -499.185328 Eh
Sum of electronic and thermal Free Energies -499.244504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3054 -73.1755 -71.1117 22.2326 0.0044 0.0002

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