GENERAL INFO

Title: 000238958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
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: -938.217376208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1876 0.9960 0.2406 5.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0023 -135.4047 -132.2582 8.6862 -0.8121 -2.6011

JOB |

Energies

Energy Value Units
SCF Done: -938.217281365 Eh
Zero-point correction 0.313275 Eh
Thermal correction to Energy 0.329870 Eh
Thermal correction to Enthalpy 0.330815 Eh
Thermal correction to Gibbs Free Energy 0.268301 Eh
Sum of electronic and zero-point Energies -937.904007 Eh
Sum of electronic and thermal Energies -937.887411 Eh
Sum of electronic and thermal Enthalpies -937.886467 Eh
Sum of electronic and thermal Free Energies -937.948981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1798 -1.0535 0.1423 5.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0188 -136.6169 -131.2776 -8.2390 1.9086 -1.2999

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