GENERAL INFO

Title: 000262051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N3O2
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: -1047.54174904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1483 2.4243 -0.2718 4.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9349 -141.5881 -133.7573 -10.9480 -6.8987 0.6365

JOB |

Energies

Energy Value Units
SCF Done: -1047.54170919 Eh
Zero-point correction 0.318056 Eh
Thermal correction to Energy 0.339189 Eh
Thermal correction to Enthalpy 0.340133 Eh
Thermal correction to Gibbs Free Energy 0.265933 Eh
Sum of electronic and zero-point Energies -1047.223653 Eh
Sum of electronic and thermal Energies -1047.202520 Eh
Sum of electronic and thermal Enthalpies -1047.201576 Eh
Sum of electronic and thermal Free Energies -1047.275776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0592 2.3585 1.0607 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4726 -141.4732 -136.0831 11.4357 -0.1010 -3.4328

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