GENERAL INFO

Title: 000237983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O3
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: -1067.47100015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9302 3.4157 -1.4164 5.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4887 -139.9637 -134.3229 -3.3999 5.4343 -4.2218

JOB |

Energies

Energy Value Units
SCF Done: -1067.47100578 Eh
Zero-point correction 0.308409 Eh
Thermal correction to Energy 0.328580 Eh
Thermal correction to Enthalpy 0.329525 Eh
Thermal correction to Gibbs Free Energy 0.256200 Eh
Sum of electronic and zero-point Energies -1067.162597 Eh
Sum of electronic and thermal Energies -1067.142425 Eh
Sum of electronic and thermal Enthalpies -1067.141481 Eh
Sum of electronic and thermal Free Energies -1067.214806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9316 3.4476 1.3328 5.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8984 -139.7132 -134.5897 3.2213 5.3955 4.2525

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