GENERAL INFO

Title: 000032513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3
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: -823.500616633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4975 0.1683 0.0985 4.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5929 -109.4846 -126.2824 1.6107 1.4404 0.6852

JOB |

Energies

Energy Value Units
SCF Done: -823.500582189 Eh
Zero-point correction 0.341126 Eh
Thermal correction to Energy 0.361202 Eh
Thermal correction to Enthalpy 0.362146 Eh
Thermal correction to Gibbs Free Energy 0.290456 Eh
Sum of electronic and zero-point Energies -823.159456 Eh
Sum of electronic and thermal Energies -823.139380 Eh
Sum of electronic and thermal Enthalpies -823.138436 Eh
Sum of electronic and thermal Free Energies -823.210126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4952 0.2404 -0.0028 4.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7112 -109.4048 -126.3391 2.3056 0.0487 0.0722

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