GENERAL INFO

Title: 000038916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24635
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: -560.759844224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4782 0.0187 -1.0117 1.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5036 -81.3855 -91.3586 2.6182 -7.4466 4.8051

JOB |

Energies

Energy Value Units
SCF Done: -560.759839892 Eh
Zero-point correction 0.290983 Eh
Thermal correction to Energy 0.304538 Eh
Thermal correction to Enthalpy 0.305482 Eh
Thermal correction to Gibbs Free Energy 0.250582 Eh
Sum of electronic and zero-point Energies -560.468856 Eh
Sum of electronic and thermal Energies -560.455302 Eh
Sum of electronic and thermal Enthalpies -560.454358 Eh
Sum of electronic and thermal Free Energies -560.509258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4724 0.0096 -1.0145 1.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4250 -81.2952 -91.4729 2.5413 -7.3837 4.6715

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