GENERAL INFO

Title: 000249109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153583
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: -938.184227497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4164 -7.8921 -1.9323 8.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2612 -145.4390 -133.2091 -6.8479 3.6984 -2.1908

JOB |

Energies

Energy Value Units
SCF Done: -938.184226936 Eh
Zero-point correction 0.309569 Eh
Thermal correction to Energy 0.327708 Eh
Thermal correction to Enthalpy 0.328653 Eh
Thermal correction to Gibbs Free Energy 0.260155 Eh
Sum of electronic and zero-point Energies -937.874658 Eh
Sum of electronic and thermal Energies -937.856518 Eh
Sum of electronic and thermal Enthalpies -937.855574 Eh
Sum of electronic and thermal Free Energies -937.924072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4459 -8.0948 0.5994 8.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5258 -145.9757 -133.2291 5.9596 2.7734 -1.0556

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