GENERAL INFO

Title: 000080553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -460.210933351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0428 -2.5341 -0.5345 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6633 -64.9529 -68.7559 0.8182 -0.3865 -3.6376

JOB |

Energies

Energy Value Units
SCF Done: -460.210931910 Eh
Zero-point correction 0.214530 Eh
Thermal correction to Energy 0.225937 Eh
Thermal correction to Enthalpy 0.226882 Eh
Thermal correction to Gibbs Free Energy 0.175467 Eh
Sum of electronic and zero-point Energies -459.996401 Eh
Sum of electronic and thermal Energies -459.984995 Eh
Sum of electronic and thermal Enthalpies -459.984050 Eh
Sum of electronic and thermal Free Energies -460.035465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0981 -1.9924 -1.6186 2.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1934 -62.8766 -71.0845 0.6121 -0.1806 -0.7504

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