GENERAL INFO

Title: 000296499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O3
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: -1068.56075145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0746 2.1806 -1.2736 6.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3539 -119.6854 -137.6447 0.5013 -2.0125 -14.9532

JOB |

Energies

Energy Value Units
SCF Done: -1068.56073800 Eh
Zero-point correction 0.327391 Eh
Thermal correction to Energy 0.349312 Eh
Thermal correction to Enthalpy 0.350257 Eh
Thermal correction to Gibbs Free Energy 0.275210 Eh
Sum of electronic and zero-point Energies -1068.233347 Eh
Sum of electronic and thermal Energies -1068.211426 Eh
Sum of electronic and thermal Enthalpies -1068.210481 Eh
Sum of electronic and thermal Free Energies -1068.285528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0910 -2.4853 0.0003 6.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0266 -111.5070 -146.1315 -0.9467 0.0575 -0.0445

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