GENERAL INFO

Title: 000052792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33723
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: -460.194999539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8506 -1.3493 0.5116 3.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4202 -61.5614 -68.4606 -0.1353 4.5760 -2.9635

JOB |

Energies

Energy Value Units
SCF Done: -460.195027119 Eh
Zero-point correction 0.214625 Eh
Thermal correction to Energy 0.226001 Eh
Thermal correction to Enthalpy 0.226945 Eh
Thermal correction to Gibbs Free Energy 0.176270 Eh
Sum of electronic and zero-point Energies -459.980402 Eh
Sum of electronic and thermal Energies -459.969026 Eh
Sum of electronic and thermal Enthalpies -459.968082 Eh
Sum of electronic and thermal Free Energies -460.018757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8344 -1.4538 0.2475 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6311 -60.7726 -69.7856 1.4115 3.5228 -1.0029

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