GENERAL INFO

Title: 000154756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 O 2
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: -938.181986799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4114 -2.4386 -0.1876 2.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8950 -116.3135 -138.5264 -2.3305 0.6731 6.2372

JOB |

Energies

Energy Value Units
SCF Done: -938.181987172 Eh
Zero-point correction 0.307732 Eh
Thermal correction to Energy 0.326954 Eh
Thermal correction to Enthalpy 0.327899 Eh
Thermal correction to Gibbs Free Energy 0.260670 Eh
Sum of electronic and zero-point Energies -937.874255 Eh
Sum of electronic and thermal Energies -937.855033 Eh
Sum of electronic and thermal Enthalpies -937.854089 Eh
Sum of electronic and thermal Free Energies -937.921317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4153 2.4379 0.1885 2.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9409 -116.3299 -138.5309 2.0947 -0.5703 6.2262

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