GENERAL INFO

Title: 000235840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136996
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: -938.201283640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8454 0.3035 -4.3186 4.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1618 -118.5536 -127.9019 2.8927 1.9579 -13.1866

JOB |

Energies

Energy Value Units
SCF Done: -938.201243199 Eh
Zero-point correction 0.308884 Eh
Thermal correction to Energy 0.327971 Eh
Thermal correction to Enthalpy 0.328915 Eh
Thermal correction to Gibbs Free Energy 0.259662 Eh
Sum of electronic and zero-point Energies -937.892359 Eh
Sum of electronic and thermal Energies -937.873272 Eh
Sum of electronic and thermal Enthalpies -937.872328 Eh
Sum of electronic and thermal Free Energies -937.941581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6986 3.6941 2.3708 4.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0017 -111.9409 -134.9801 -0.4520 2.6162 -8.7424

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