GENERAL INFO

Title: 000269580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO4
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: -1163.28787402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2406 1.6457 -2.3793 6.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9295 -132.1004 -139.9853 15.5061 -1.3524 4.1386

JOB |

Energies

Energy Value Units
SCF Done: -1163.28783212 Eh
Zero-point correction 0.304784 Eh
Thermal correction to Energy 0.326423 Eh
Thermal correction to Enthalpy 0.327367 Eh
Thermal correction to Gibbs Free Energy 0.250350 Eh
Sum of electronic and zero-point Energies -1162.983048 Eh
Sum of electronic and thermal Energies -1162.961410 Eh
Sum of electronic and thermal Enthalpies -1162.960465 Eh
Sum of electronic and thermal Free Energies -1163.037483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6635 2.5021 -2.9932 6.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1749 -141.3438 -142.0461 25.9919 -6.3208 4.2413

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