GENERAL INFO

Title: 000275912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO
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: -865.427356683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8609 -0.2704 -1.4536 1.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0529 -116.0249 -119.7017 2.9995 8.4723 4.5749

JOB |

Energies

Energy Value Units
SCF Done: -865.427091875 Eh
Zero-point correction 0.351439 Eh
Thermal correction to Energy 0.369126 Eh
Thermal correction to Enthalpy 0.370070 Eh
Thermal correction to Gibbs Free Energy 0.304589 Eh
Sum of electronic and zero-point Energies -865.075653 Eh
Sum of electronic and thermal Energies -865.057966 Eh
Sum of electronic and thermal Enthalpies -865.057022 Eh
Sum of electronic and thermal Free Energies -865.122503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0664 -0.0807 1.3359 1.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8913 -115.4160 -119.2632 4.3555 4.6362 -6.1464

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