GENERAL INFO

Title: 000135196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2
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: -617.205988976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8837 -1.4951 0.1866 1.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8991 -93.6853 -93.6810 3.8863 -1.5312 -1.8937

JOB |

Energies

Energy Value Units
SCF Done: -617.206011771 Eh
Zero-point correction 0.325419 Eh
Thermal correction to Energy 0.342359 Eh
Thermal correction to Enthalpy 0.343303 Eh
Thermal correction to Gibbs Free Energy 0.278020 Eh
Sum of electronic and zero-point Energies -616.880593 Eh
Sum of electronic and thermal Energies -616.863652 Eh
Sum of electronic and thermal Enthalpies -616.862708 Eh
Sum of electronic and thermal Free Energies -616.927991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8480 1.5219 0.1233 1.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6710 -93.3786 -93.8466 4.6308 1.0939 1.8301

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