GENERAL INFO

Title: 000171540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -711.746132931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3362 0.6558 0.4354 1.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6108 -96.8494 -101.8425 5.8380 4.1112 1.3793

JOB |

Energies

Energy Value Units
SCF Done: -711.746162216 Eh
Zero-point correction 0.289634 Eh
Thermal correction to Energy 0.304975 Eh
Thermal correction to Enthalpy 0.305919 Eh
Thermal correction to Gibbs Free Energy 0.246576 Eh
Sum of electronic and zero-point Energies -711.456529 Eh
Sum of electronic and thermal Energies -711.441187 Eh
Sum of electronic and thermal Enthalpies -711.440243 Eh
Sum of electronic and thermal Free Energies -711.499586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2942 0.7575 -0.3954 1.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2759 -96.0758 -102.1416 -5.3466 3.9937 -1.5334

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