GENERAL INFO

Title: 000259199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160421
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: -1067.43861314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3037 1.1640 -0.0271 1.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9682 -136.8101 -146.8983 2.2661 -0.6000 -0.5900

JOB |

Energies

Energy Value Units
SCF Done: -1067.43862499 Eh
Zero-point correction 0.308280 Eh
Thermal correction to Energy 0.328829 Eh
Thermal correction to Enthalpy 0.329773 Eh
Thermal correction to Gibbs Free Energy 0.256349 Eh
Sum of electronic and zero-point Energies -1067.130345 Eh
Sum of electronic and thermal Energies -1067.109796 Eh
Sum of electronic and thermal Enthalpies -1067.108852 Eh
Sum of electronic and thermal Free Energies -1067.182276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2996 1.1687 0.0196 1.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3929 -136.7832 -146.9279 2.3025 -0.0082 -0.1607

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