GENERAL INFO

Title: 000109061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -676.110130167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8461 -0.6152 -0.5425 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9392 -102.7226 -99.0464 -4.3128 -4.4783 4.3979

JOB |

Energies

Energy Value Units
SCF Done: -676.110147741 Eh
Zero-point correction 0.328057 Eh
Thermal correction to Energy 0.344781 Eh
Thermal correction to Enthalpy 0.345725 Eh
Thermal correction to Gibbs Free Energy 0.282454 Eh
Sum of electronic and zero-point Energies -675.782091 Eh
Sum of electronic and thermal Energies -675.765367 Eh
Sum of electronic and thermal Enthalpies -675.764423 Eh
Sum of electronic and thermal Free Energies -675.827694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8393 0.8065 0.3178 5.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5994 -100.3297 -101.5328 6.1574 2.9715 4.7217

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