GENERAL INFO

Title: 000046936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.166631581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4684 5.6697 -0.2324 6.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4663 -90.1037 -73.5703 -6.0519 -2.1496 3.6321

JOB |

Energies

Energy Value Units
SCF Done: -615.166599324 Eh
Zero-point correction 0.293956 Eh
Thermal correction to Energy 0.309751 Eh
Thermal correction to Enthalpy 0.310695 Eh
Thermal correction to Gibbs Free Energy 0.251279 Eh
Sum of electronic and zero-point Energies -614.872643 Eh
Sum of electronic and thermal Energies -614.856848 Eh
Sum of electronic and thermal Enthalpies -614.855904 Eh
Sum of electronic and thermal Free Energies -614.915320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9799 4.1017 2.9542 5.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9226 -87.8674 -77.3905 -1.7593 -3.7277 -8.0566

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