GENERAL INFO

Title: 000056649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -462.953039055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4172 -5.1999 -2.1248 7.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0504 -58.5983 -60.9191 -7.4731 -9.9789 -3.8553

JOB |

Energies

Energy Value Units
SCF Done: -462.952998277 Eh
Zero-point correction 0.271270 Eh
Thermal correction to Energy 0.285294 Eh
Thermal correction to Enthalpy 0.286238 Eh
Thermal correction to Gibbs Free Energy 0.228876 Eh
Sum of electronic and zero-point Energies -462.681729 Eh
Sum of electronic and thermal Energies -462.667705 Eh
Sum of electronic and thermal Enthalpies -462.666760 Eh
Sum of electronic and thermal Free Energies -462.724123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1109 5.3967 -1.8243 7.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4857 -60.7301 -60.7573 -8.7229 9.6239 4.8926

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