GENERAL INFO

Title: 000081184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -461.412929815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2619 3.3570 0.0067 3.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0027 -70.6886 -67.4584 -5.0457 -1.2941 -0.6718

JOB |

Energies

Energy Value Units
SCF Done: -461.412914280 Eh
Zero-point correction 0.240679 Eh
Thermal correction to Energy 0.250766 Eh
Thermal correction to Enthalpy 0.251710 Eh
Thermal correction to Gibbs Free Energy 0.205260 Eh
Sum of electronic and zero-point Energies -461.172235 Eh
Sum of electronic and thermal Energies -461.162148 Eh
Sum of electronic and thermal Enthalpies -461.161204 Eh
Sum of electronic and thermal Free Energies -461.207654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2186 3.3730 -0.0056 3.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9337 -71.0612 -67.4561 -5.0928 -1.2759 -0.7264

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