GENERAL INFO

Title: 000294656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O4
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: -1143.75984906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0472 -2.2476 3.1651 4.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7553 -139.3386 -143.4031 -6.9001 -4.9944 1.2309

JOB |

Energies

Energy Value Units
SCF Done: -1143.75981746 Eh
Zero-point correction 0.332616 Eh
Thermal correction to Energy 0.355044 Eh
Thermal correction to Enthalpy 0.355988 Eh
Thermal correction to Gibbs Free Energy 0.275269 Eh
Sum of electronic and zero-point Energies -1143.427202 Eh
Sum of electronic and thermal Energies -1143.404773 Eh
Sum of electronic and thermal Enthalpies -1143.403829 Eh
Sum of electronic and thermal Free Energies -1143.484548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6105 1.3920 -3.7228 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1608 -131.3345 -143.6581 2.2493 1.9651 1.5948

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