GENERAL INFO

Title: 000186530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 4
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: -1124.09038906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3878 2.2636 -0.0288 3.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5438 -156.2703 -147.5575 -1.6992 -1.9286 2.8365

JOB |

Energies

Energy Value Units
SCF Done: -1124.09036368 Eh
Zero-point correction 0.281253 Eh
Thermal correction to Energy 0.299854 Eh
Thermal correction to Enthalpy 0.300799 Eh
Thermal correction to Gibbs Free Energy 0.235044 Eh
Sum of electronic and zero-point Energies -1123.809110 Eh
Sum of electronic and thermal Energies -1123.790509 Eh
Sum of electronic and thermal Enthalpies -1123.789565 Eh
Sum of electronic and thermal Free Energies -1123.855320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4150 -2.2348 0.0062 3.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9604 -156.4160 -147.6284 2.0432 1.4737 2.8885

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