GENERAL INFO

Title: 000072928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45269
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: -498.242300664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8379 1.3703 0.1742 2.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0295 -74.8829 -73.4693 12.9026 7.9625 1.0721

JOB |

Energies

Energy Value Units
SCF Done: -498.242325948 Eh
Zero-point correction 0.219126 Eh
Thermal correction to Energy 0.231541 Eh
Thermal correction to Enthalpy 0.232485 Eh
Thermal correction to Gibbs Free Energy 0.178447 Eh
Sum of electronic and zero-point Energies -498.023200 Eh
Sum of electronic and thermal Energies -498.010785 Eh
Sum of electronic and thermal Enthalpies -498.009841 Eh
Sum of electronic and thermal Free Energies -498.063879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8227 -1.3906 -0.1685 2.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7435 -74.5372 -73.9153 14.5878 -4.8038 -1.4329

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