GENERAL INFO

Title: 000094018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -712.970770130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1659 -0.5297 -0.5271 0.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8253 -99.3041 -110.7045 2.1559 -1.2023 -0.7762

JOB |

Energies

Energy Value Units
SCF Done: -712.970751938 Eh
Zero-point correction 0.313493 Eh
Thermal correction to Energy 0.328987 Eh
Thermal correction to Enthalpy 0.329931 Eh
Thermal correction to Gibbs Free Energy 0.270804 Eh
Sum of electronic and zero-point Energies -712.657259 Eh
Sum of electronic and thermal Energies -712.641765 Eh
Sum of electronic and thermal Enthalpies -712.640820 Eh
Sum of electronic and thermal Free Energies -712.699948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1659 0.5373 -0.5193 0.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9937 -99.2036 -110.6516 2.0551 1.4920 0.9199

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