GENERAL INFO

Title: 000040142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -636.859468359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8194 0.2655 0.4483 1.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0795 -90.5532 -98.5325 0.4092 -0.6303 -0.5870

JOB |

Energies

Energy Value Units
SCF Done: -636.859446571 Eh
Zero-point correction 0.304254 Eh
Thermal correction to Energy 0.317035 Eh
Thermal correction to Enthalpy 0.317979 Eh
Thermal correction to Gibbs Free Energy 0.265929 Eh
Sum of electronic and zero-point Energies -636.555192 Eh
Sum of electronic and thermal Energies -636.542412 Eh
Sum of electronic and thermal Enthalpies -636.541468 Eh
Sum of electronic and thermal Free Energies -636.593518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8144 -0.3201 0.4325 1.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5871 -90.6825 -98.4070 0.3994 0.6377 1.1203

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