GENERAL INFO

Title: 000114143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.230393248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7117 -1.6104 -1.3411 11.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
30.5489 -64.4058 -107.6597 12.5877 4.7418 -1.9631

JOB |

Energies

Energy Value Units
SCF Done: -824.230389488 Eh
Zero-point correction 0.373697 Eh
Thermal correction to Energy 0.392271 Eh
Thermal correction to Enthalpy 0.393215 Eh
Thermal correction to Gibbs Free Energy 0.325763 Eh
Sum of electronic and zero-point Energies -823.856693 Eh
Sum of electronic and thermal Energies -823.838119 Eh
Sum of electronic and thermal Enthalpies -823.837175 Eh
Sum of electronic and thermal Free Energies -823.904626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3536 -2.0842 1.1731 9.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
26.5397 -65.3777 -107.7104 -7.9254 6.7476 0.2423

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