GENERAL INFO

Title: 000244153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O
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: -918.299972223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9164 0.0919 1.6588 5.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8283 -136.5334 -121.2414 -17.2281 -11.8590 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -918.299953441 Eh
Zero-point correction 0.319456 Eh
Thermal correction to Energy 0.339743 Eh
Thermal correction to Enthalpy 0.340688 Eh
Thermal correction to Gibbs Free Energy 0.267643 Eh
Sum of electronic and zero-point Energies -917.980498 Eh
Sum of electronic and thermal Energies -917.960210 Eh
Sum of electronic and thermal Enthalpies -917.959266 Eh
Sum of electronic and thermal Free Energies -918.032311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8555 -0.4344 1.7794 5.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2644 -139.6648 -122.2527 -14.4234 13.6930 3.7284

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