GENERAL INFO

Title: 000144449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77207
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: -498.209165732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6639 -0.5510 -0.3225 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0684 -69.1943 -73.5369 -1.0059 -1.8933 2.3979

JOB |

Energies

Energy Value Units
SCF Done: -498.209164424 Eh
Zero-point correction 0.218104 Eh
Thermal correction to Energy 0.230040 Eh
Thermal correction to Enthalpy 0.230985 Eh
Thermal correction to Gibbs Free Energy 0.179015 Eh
Sum of electronic and zero-point Energies -497.991061 Eh
Sum of electronic and thermal Energies -497.979124 Eh
Sum of electronic and thermal Enthalpies -497.978180 Eh
Sum of electronic and thermal Free Energies -498.030150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 -0.5462 0.2931 1.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5078 -69.4152 -73.4637 0.8892 -1.4855 -2.5112

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