GENERAL INFO

Title: 000140130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -563.158881572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0090 0.6269 1.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5573 -92.1061 -85.5103 0.0000 0.0000 1.3965

JOB |

Energies

Energy Value Units
SCF Done: -563.158876339 Eh
Zero-point correction 0.338924 Eh
Thermal correction to Energy 0.351414 Eh
Thermal correction to Enthalpy 0.352358 Eh
Thermal correction to Gibbs Free Energy 0.301335 Eh
Sum of electronic and zero-point Energies -562.819952 Eh
Sum of electronic and thermal Energies -562.807463 Eh
Sum of electronic and thermal Enthalpies -562.806518 Eh
Sum of electronic and thermal Free Energies -562.857541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0005 -0.6403 1.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5571 -92.0887 -85.5515 0.0000 0.0000 1.4931

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