GENERAL INFO

Title: 000109301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.719323369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8387 -2.3493 -1.5869 4.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9295 -86.3598 -82.5553 -10.5072 -4.0060 -2.1476

JOB |

Energies

Energy Value Units
SCF Done: -560.719284405 Eh
Zero-point correction 0.287393 Eh
Thermal correction to Energy 0.301682 Eh
Thermal correction to Enthalpy 0.302627 Eh
Thermal correction to Gibbs Free Energy 0.246715 Eh
Sum of electronic and zero-point Energies -560.431891 Eh
Sum of electronic and thermal Energies -560.417602 Eh
Sum of electronic and thermal Enthalpies -560.416658 Eh
Sum of electronic and thermal Free Energies -560.472570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5174 2.7374 -1.7044 4.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0621 -89.1757 -82.8349 -12.5551 4.5095 3.0177

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