GENERAL INFO

Title: 000025123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17713
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: -498.274746375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7372 0.6632 -1.2768 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0219 -68.8716 -73.8211 2.2602 -2.5462 -3.3506

JOB |

Energies

Energy Value Units
SCF Done: -498.274776136 Eh
Zero-point correction 0.218109 Eh
Thermal correction to Energy 0.230905 Eh
Thermal correction to Enthalpy 0.231849 Eh
Thermal correction to Gibbs Free Energy 0.178608 Eh
Sum of electronic and zero-point Energies -498.056667 Eh
Sum of electronic and thermal Energies -498.043872 Eh
Sum of electronic and thermal Enthalpies -498.042927 Eh
Sum of electronic and thermal Free Energies -498.096168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8130 -0.9008 -0.8287 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0244 -67.4299 -75.7152 2.4723 0.5036 0.2589

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