GENERAL INFO

Title: 000124506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -384.033804961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2415 1.3600 0.4237 2.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6671 -53.4294 -53.6234 -3.9608 -3.2182 -3.9215

JOB |

Energies

Energy Value Units
SCF Done: -384.033807377 Eh
Zero-point correction 0.199221 Eh
Thermal correction to Energy 0.211207 Eh
Thermal correction to Enthalpy 0.212151 Eh
Thermal correction to Gibbs Free Energy 0.160601 Eh
Sum of electronic and zero-point Energies -383.834586 Eh
Sum of electronic and thermal Energies -383.822600 Eh
Sum of electronic and thermal Enthalpies -383.821656 Eh
Sum of electronic and thermal Free Energies -383.873207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1323 -1.5272 -0.4179 2.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7854 -52.7651 -54.0633 3.1298 3.5890 -3.7644

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