GENERAL INFO

Title: 000190916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113988
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: -636.797747061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5939 0.7100 0.3391 0.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1507 -94.1702 -93.3764 2.9467 -2.7682 1.3648

JOB |

Energies

Energy Value Units
SCF Done: -636.797765109 Eh
Zero-point correction 0.299859 Eh
Thermal correction to Energy 0.314505 Eh
Thermal correction to Enthalpy 0.315449 Eh
Thermal correction to Gibbs Free Energy 0.256417 Eh
Sum of electronic and zero-point Energies -636.497906 Eh
Sum of electronic and thermal Energies -636.483260 Eh
Sum of electronic and thermal Enthalpies -636.482316 Eh
Sum of electronic and thermal Free Energies -636.541348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5550 -0.7401 0.3416 0.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9178 -93.9273 -94.0454 2.5874 2.7999 -1.5531

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