GENERAL INFO

Title: 000266174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N
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: -561.935288719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0178 0.0391 0.9787 1.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1376 -88.3854 -85.1501 0.5398 -1.0652 -1.9596

JOB |

Energies

Energy Value Units
SCF Done: -561.935273311 Eh
Zero-point correction 0.310243 Eh
Thermal correction to Energy 0.325806 Eh
Thermal correction to Enthalpy 0.326750 Eh
Thermal correction to Gibbs Free Energy 0.267739 Eh
Sum of electronic and zero-point Energies -561.625030 Eh
Sum of electronic and thermal Energies -561.609467 Eh
Sum of electronic and thermal Enthalpies -561.608523 Eh
Sum of electronic and thermal Free Energies -561.667535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0277 -0.0577 0.9674 1.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4146 -88.4241 -85.1513 0.4777 0.8896 1.9356

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