GENERAL INFO

Title: 000006679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 Cl 1 N 1 O 3
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: -1546.48422927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1789 4.5322 0.2692 4.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6835 -141.3199 -160.4767 8.5029 0.7054 1.0644

JOB |

Energies

Energy Value Units
SCF Done: -1546.48418819 Eh
Zero-point correction 0.272580 Eh
Thermal correction to Energy 0.292920 Eh
Thermal correction to Enthalpy 0.293865 Eh
Thermal correction to Gibbs Free Energy 0.220287 Eh
Sum of electronic and zero-point Energies -1546.211608 Eh
Sum of electronic and thermal Energies -1546.191268 Eh
Sum of electronic and thermal Enthalpies -1546.190324 Eh
Sum of electronic and thermal Free Energies -1546.263901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6128 4.4049 -0.0013 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7514 -138.0042 -160.5347 -6.8262 0.1547 0.1549

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