GENERAL INFO

Title: 000047484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 2
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: -1045.11260903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5744 -1.8842 -3.1294 6.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8741 -118.1578 -135.5609 2.9535 11.2015 4.7442

JOB |

Energies

Energy Value Units
SCF Done: -1045.11262770 Eh
Zero-point correction 0.276023 Eh
Thermal correction to Energy 0.294284 Eh
Thermal correction to Enthalpy 0.295228 Eh
Thermal correction to Gibbs Free Energy 0.228363 Eh
Sum of electronic and zero-point Energies -1044.836604 Eh
Sum of electronic and thermal Energies -1044.818344 Eh
Sum of electronic and thermal Enthalpies -1044.817400 Eh
Sum of electronic and thermal Free Energies -1044.884265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7818 -1.5671 2.9207 6.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5882 -117.0723 -137.5408 6.1756 11.6242 -3.0608

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