GENERAL INFO

Title: 000111887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88310
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: -460.175193862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7711 -1.1082 -0.8342 1.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9338 -63.1970 -69.3258 -1.2833 -1.2842 -2.8829

JOB |

Energies

Energy Value Units
SCF Done: -460.175180305 Eh
Zero-point correction 0.213425 Eh
Thermal correction to Energy 0.224785 Eh
Thermal correction to Enthalpy 0.225730 Eh
Thermal correction to Gibbs Free Energy 0.175149 Eh
Sum of electronic and zero-point Energies -459.961755 Eh
Sum of electronic and thermal Energies -459.950395 Eh
Sum of electronic and thermal Enthalpies -459.949451 Eh
Sum of electronic and thermal Free Energies -460.000031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7546 -0.7165 1.1977 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2745 -62.1465 -70.5012 0.5321 -1.5035 -0.0112

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