GENERAL INFO

Title: 000224137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H11NO3
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: -1085.91138617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6250 3.1358 0.9363 4.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9378 -148.9414 -147.5423 -13.7256 -3.1862 4.1961

JOB |

Energies

Energy Value Units
SCF Done: -1085.91138700 Eh
Zero-point correction 0.259816 Eh
Thermal correction to Energy 0.278059 Eh
Thermal correction to Enthalpy 0.279003 Eh
Thermal correction to Gibbs Free Energy 0.212563 Eh
Sum of electronic and zero-point Energies -1085.651571 Eh
Sum of electronic and thermal Energies -1085.633328 Eh
Sum of electronic and thermal Enthalpies -1085.632384 Eh
Sum of electronic and thermal Free Energies -1085.698824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6241 -3.1408 0.9218 4.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0275 -148.9247 -147.5580 -13.7454 3.2315 -4.2269

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