GENERAL INFO

Title: 000092671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59818
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: -636.862136835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5817 -0.0169 0.4279 3.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3901 -88.4800 -100.2237 -0.8631 -0.8107 -2.0204

JOB |

Energies

Energy Value Units
SCF Done: -636.862133746 Eh
Zero-point correction 0.303647 Eh
Thermal correction to Energy 0.317216 Eh
Thermal correction to Enthalpy 0.318161 Eh
Thermal correction to Gibbs Free Energy 0.263262 Eh
Sum of electronic and zero-point Energies -636.558487 Eh
Sum of electronic and thermal Energies -636.544917 Eh
Sum of electronic and thermal Enthalpies -636.543973 Eh
Sum of electronic and thermal Free Energies -636.598871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5796 0.0360 0.4437 3.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5433 -88.4602 -100.2371 -0.9066 0.8103 1.9333

Report data Creative Commons License
This HTML file Creative Commons License