GENERAL INFO

Title: 000295532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189783
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: -938.142300690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0464 0.8542 -0.1805 1.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8154 -111.4858 -133.4056 -4.7485 3.4217 0.6395

JOB |

Energies

Energy Value Units
SCF Done: -938.142266553 Eh
Zero-point correction 0.307313 Eh
Thermal correction to Energy 0.327033 Eh
Thermal correction to Enthalpy 0.327977 Eh
Thermal correction to Gibbs Free Energy 0.257103 Eh
Sum of electronic and zero-point Energies -937.834953 Eh
Sum of electronic and thermal Energies -937.815234 Eh
Sum of electronic and thermal Enthalpies -937.814289 Eh
Sum of electronic and thermal Free Energies -937.885164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0599 0.8413 0.1603 1.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4152 -111.7627 -133.1923 4.9068 3.6934 -1.5776

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