GENERAL INFO

Title: 000189449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 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: -1014.32813213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 -4.9864 -1.0477 5.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9529 -129.7727 -143.1205 11.3934 6.7795 1.9244

JOB |

Energies

Energy Value Units
SCF Done: -1014.32810897 Eh
Zero-point correction 0.323921 Eh
Thermal correction to Energy 0.342421 Eh
Thermal correction to Enthalpy 0.343365 Eh
Thermal correction to Gibbs Free Energy 0.277386 Eh
Sum of electronic and zero-point Energies -1014.004188 Eh
Sum of electronic and thermal Energies -1013.985688 Eh
Sum of electronic and thermal Enthalpies -1013.984744 Eh
Sum of electronic and thermal Free Energies -1014.050723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -4.9432 1.2209 5.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6208 -131.1983 -142.7637 -9.6538 7.3795 -2.1905

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