GENERAL INFO

Title: 000055859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.724929485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5878 -0.8309 2.3721 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3665 -132.4930 -123.3746 5.1341 2.5846 -7.0210

JOB |

Energies

Energy Value Units
SCF Done: -920.724922693 Eh
Zero-point correction 0.368197 Eh
Thermal correction to Energy 0.387809 Eh
Thermal correction to Enthalpy 0.388754 Eh
Thermal correction to Gibbs Free Energy 0.321078 Eh
Sum of electronic and zero-point Energies -920.356726 Eh
Sum of electronic and thermal Energies -920.337113 Eh
Sum of electronic and thermal Enthalpies -920.336169 Eh
Sum of electronic and thermal Free Energies -920.403845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5542 0.8786 2.3629 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6092 -131.9812 -123.8769 5.7804 -2.7581 7.0920

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