GENERAL INFO

Title: 000101024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Br 2 Cl 2 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: -1827.40968720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4643 -1.7991 -3.1970 3.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5699 -171.9903 -172.2004 -4.6659 4.4760 3.1968

JOB |

Energies

Energy Value Units
SCF Done: -1827.40964081 Eh
Zero-point correction 0.268570 Eh
Thermal correction to Energy 0.291768 Eh
Thermal correction to Enthalpy 0.292712 Eh
Thermal correction to Gibbs Free Energy 0.209368 Eh
Sum of electronic and zero-point Energies -1827.141071 Eh
Sum of electronic and thermal Energies -1827.117873 Eh
Sum of electronic and thermal Enthalpies -1827.116929 Eh
Sum of electronic and thermal Free Energies -1827.200273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4112 -0.1846 3.6708 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2076 -173.1460 -167.5267 2.1299 2.8525 -1.7441

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