GENERAL INFO

Title: 000274943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13NO3
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: -1087.03294238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2456 2.5386 0.3776 2.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6856 -143.9387 -143.3381 11.5123 2.5025 3.3642

JOB |

Energies

Energy Value Units
SCF Done: -1087.03297298 Eh
Zero-point correction 0.280508 Eh
Thermal correction to Energy 0.299722 Eh
Thermal correction to Enthalpy 0.300666 Eh
Thermal correction to Gibbs Free Energy 0.230327 Eh
Sum of electronic and zero-point Energies -1086.752465 Eh
Sum of electronic and thermal Energies -1086.733251 Eh
Sum of electronic and thermal Enthalpies -1086.732307 Eh
Sum of electronic and thermal Free Energies -1086.802646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2436 -2.2784 -1.1842 2.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0152 -140.3775 -147.0399 11.3495 4.2109 -1.6864

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