GENERAL INFO

Title: 000135359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 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: -971.424849735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4629 -0.7282 -0.2937 2.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1212 -122.6049 -133.5808 0.7189 -0.9613 0.1165

JOB |

Energies

Energy Value Units
SCF Done: -971.424850696 Eh
Zero-point correction 0.307067 Eh
Thermal correction to Energy 0.327082 Eh
Thermal correction to Enthalpy 0.328026 Eh
Thermal correction to Gibbs Free Energy 0.256875 Eh
Sum of electronic and zero-point Energies -971.117783 Eh
Sum of electronic and thermal Energies -971.097768 Eh
Sum of electronic and thermal Enthalpies -971.096824 Eh
Sum of electronic and thermal Free Energies -971.167975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4533 0.7710 -0.2618 2.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1876 -122.6973 -133.5684 0.1489 0.9685 0.3234

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