GENERAL INFO

Title: 000080605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1
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: -523.810286189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0087 0.1679 0.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1246 -84.1616 -78.6330 0.0038 -0.0391 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -523.810285430 Eh
Zero-point correction 0.298346 Eh
Thermal correction to Energy 0.314792 Eh
Thermal correction to Enthalpy 0.315736 Eh
Thermal correction to Gibbs Free Energy 0.253755 Eh
Sum of electronic and zero-point Energies -523.511940 Eh
Sum of electronic and thermal Energies -523.495494 Eh
Sum of electronic and thermal Enthalpies -523.494550 Eh
Sum of electronic and thermal Free Energies -523.556531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 0.0076 0.1678 0.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1229 -84.1640 -78.6411 -0.0057 0.0219 0.0271

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