GENERAL INFO

Title: 000067319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -561.950529373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -3.0198 -1.3309 3.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4214 -98.2239 -89.1829 0.0158 0.0029 -1.2449

JOB |

Energies

Energy Value Units
SCF Done: -561.950471697 Eh
Zero-point correction 0.309336 Eh
Thermal correction to Energy 0.325272 Eh
Thermal correction to Enthalpy 0.326216 Eh
Thermal correction to Gibbs Free Energy 0.263843 Eh
Sum of electronic and zero-point Energies -561.641136 Eh
Sum of electronic and thermal Energies -561.625200 Eh
Sum of electronic and thermal Enthalpies -561.624256 Eh
Sum of electronic and thermal Free Energies -561.686629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 2.9220 1.5329 3.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4239 -98.6164 -89.4492 -0.0095 -0.0098 -2.0580

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