GENERAL INFO

Title: 000232125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrClNO2
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: -1065.48322802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7962 1.4644 -0.2649 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8442 -101.1349 -101.9698 6.1469 -10.3051 -4.2522

JOB |

Energies

Energy Value Units
SCF Done: -1065.48322825 Eh
Zero-point correction 0.194443 Eh
Thermal correction to Energy 0.209724 Eh
Thermal correction to Enthalpy 0.210669 Eh
Thermal correction to Gibbs Free Energy 0.147314 Eh
Sum of electronic and zero-point Energies -1065.288785 Eh
Sum of electronic and thermal Energies -1065.273504 Eh
Sum of electronic and thermal Enthalpies -1065.272560 Eh
Sum of electronic and thermal Free Energies -1065.335915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8730 1.1194 0.9131 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9861 -95.3642 -105.9476 8.3972 -2.2456 0.0208

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