GENERAL INFO

Title: 000259574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160140
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: -1068.62693910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3322 0.9775 -2.5588 3.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3636 -109.4409 -143.3981 -3.0433 10.4783 -1.0723

JOB |

Energies

Energy Value Units
SCF Done: -1068.62693885 Eh
Zero-point correction 0.329346 Eh
Thermal correction to Energy 0.351230 Eh
Thermal correction to Enthalpy 0.352174 Eh
Thermal correction to Gibbs Free Energy 0.275518 Eh
Sum of electronic and zero-point Energies -1068.297593 Eh
Sum of electronic and thermal Energies -1068.275709 Eh
Sum of electronic and thermal Enthalpies -1068.274765 Eh
Sum of electronic and thermal Free Energies -1068.351421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3640 0.8758 2.5788 3.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5234 -109.6879 -144.1003 2.3539 9.8051 2.2021

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