GENERAL INFO

Title: 000281631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191812
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: -938.194439472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 -3.4231 -0.0004 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7161 -110.0240 -123.6922 -6.6718 -0.0007 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -938.194396675 Eh
Zero-point correction 0.309801 Eh
Thermal correction to Energy 0.328031 Eh
Thermal correction to Enthalpy 0.328975 Eh
Thermal correction to Gibbs Free Energy 0.261957 Eh
Sum of electronic and zero-point Energies -937.884596 Eh
Sum of electronic and thermal Energies -937.866366 Eh
Sum of electronic and thermal Enthalpies -937.865422 Eh
Sum of electronic and thermal Free Energies -937.932440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8134 -3.3273 -0.0011 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5552 -112.4968 -123.6912 -8.0940 0.0023 -0.0230

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