GENERAL INFO

Title: 000265149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.054312768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 0.3175 -0.5682 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4913 -82.9510 -85.0205 -0.1719 -0.2288 0.5751

JOB |

Energies

Energy Value Units
SCF Done: -525.054394682 Eh
Zero-point correction 0.327281 Eh
Thermal correction to Energy 0.341164 Eh
Thermal correction to Enthalpy 0.342108 Eh
Thermal correction to Gibbs Free Energy 0.289330 Eh
Sum of electronic and zero-point Energies -524.727114 Eh
Sum of electronic and thermal Energies -524.713231 Eh
Sum of electronic and thermal Enthalpies -524.712287 Eh
Sum of electronic and thermal Free Energies -524.765064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 -0.3043 -0.5774 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5679 -82.9176 -85.0180 -0.2849 0.3091 -0.5925

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