GENERAL INFO

Title: 000156835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 2
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: -863.246349581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5053 3.1468 0.0217 3.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7728 -127.8272 -115.9335 8.5765 0.2617 7.4504

JOB |

Energies

Energy Value Units
SCF Done: -863.246356415 Eh
Zero-point correction 0.322147 Eh
Thermal correction to Energy 0.339077 Eh
Thermal correction to Enthalpy 0.340022 Eh
Thermal correction to Gibbs Free Energy 0.276647 Eh
Sum of electronic and zero-point Energies -862.924209 Eh
Sum of electronic and thermal Energies -862.907279 Eh
Sum of electronic and thermal Enthalpies -862.906335 Eh
Sum of electronic and thermal Free Energies -862.969709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4997 -3.1448 0.1301 3.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6083 -128.4103 -115.4253 8.0589 -0.6139 -7.0254

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