GENERAL INFO

Title: 000233011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO
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: -863.041835815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.5844 -0.8217 1.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9170 -120.4292 -122.6826 0.0024 -0.0058 5.6663

JOB |

Energies

Energy Value Units
SCF Done: -863.041832313 Eh
Zero-point correction 0.305545 Eh
Thermal correction to Energy 0.322946 Eh
Thermal correction to Enthalpy 0.323890 Eh
Thermal correction to Gibbs Free Energy 0.260203 Eh
Sum of electronic and zero-point Energies -862.736288 Eh
Sum of electronic and thermal Energies -862.718886 Eh
Sum of electronic and thermal Enthalpies -862.717942 Eh
Sum of electronic and thermal Free Energies -862.781629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6139 0.0003 -0.8000 1.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8370 -110.9179 -122.3268 -0.0003 5.7516 0.0024

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