GENERAL INFO

Title: 000152244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Br 1 Cl 1 N 1 O 7
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: -1594.57350418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5554 -2.9639 -2.1001 5.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6921 -151.2117 -145.1446 -18.2561 -12.0476 7.8101

JOB |

Energies

Energy Value Units
SCF Done: -1594.57350375 Eh
Zero-point correction 0.259553 Eh
Thermal correction to Energy 0.282567 Eh
Thermal correction to Enthalpy 0.283512 Eh
Thermal correction to Gibbs Free Energy 0.204194 Eh
Sum of electronic and zero-point Energies -1594.313951 Eh
Sum of electronic and thermal Energies -1594.290936 Eh
Sum of electronic and thermal Enthalpies -1594.289992 Eh
Sum of electronic and thermal Free Energies -1594.369310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6360 3.8924 1.9319 5.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5423 -128.9299 -155.6223 -11.4586 -9.9899 7.3649

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