GENERAL INFO

Title: 000264025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167247
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: -1143.67577737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0888 -6.5761 0.4402 6.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5463 -149.8838 -145.0431 -17.5858 16.0389 6.1310

JOB |

Energies

Energy Value Units
SCF Done: -1143.67580110 Eh
Zero-point correction 0.332242 Eh
Thermal correction to Energy 0.354497 Eh
Thermal correction to Enthalpy 0.355441 Eh
Thermal correction to Gibbs Free Energy 0.278589 Eh
Sum of electronic and zero-point Energies -1143.343559 Eh
Sum of electronic and thermal Energies -1143.321304 Eh
Sum of electronic and thermal Enthalpies -1143.320360 Eh
Sum of electronic and thermal Free Energies -1143.397212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 -6.5387 -0.3296 6.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5692 -146.3184 -147.0031 21.5031 13.5903 -6.2695

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