GENERAL INFO

Title: 000202719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 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: -865.380084723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6081 0.7959 0.8374 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3669 -118.0814 -119.0062 4.2681 6.3616 -4.5172

JOB |

Energies

Energy Value Units
SCF Done: -865.380091215 Eh
Zero-point correction 0.350767 Eh
Thermal correction to Energy 0.369170 Eh
Thermal correction to Enthalpy 0.370114 Eh
Thermal correction to Gibbs Free Energy 0.302203 Eh
Sum of electronic and zero-point Energies -865.029324 Eh
Sum of electronic and thermal Energies -865.010921 Eh
Sum of electronic and thermal Enthalpies -865.009977 Eh
Sum of electronic and thermal Free Energies -865.077888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6620 0.4357 -0.9839 1.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2062 -115.9263 -120.7403 -1.1073 7.3540 3.1805

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