GENERAL INFO

Title: 000064353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -498.209745348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0262 -0.0001 0.0000 3.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9916 -73.0973 -68.7422 -0.0002 -0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -498.209745349 Eh
Zero-point correction 0.223641 Eh
Thermal correction to Energy 0.232511 Eh
Thermal correction to Enthalpy 0.233456 Eh
Thermal correction to Gibbs Free Energy 0.190286 Eh
Sum of electronic and zero-point Energies -497.986104 Eh
Sum of electronic and thermal Energies -497.977234 Eh
Sum of electronic and thermal Enthalpies -497.976290 Eh
Sum of electronic and thermal Free Energies -498.019460 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0262 0.0000 0.0000 3.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4046 -73.0973 -68.7422 0.0000 0.0000 -0.0001

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