GENERAL INFO

Title: 000075939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 Cl 2 O 2 P 1 S 1
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: -2210.47705632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2290 -2.4140 2.8713 3.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3588 -135.8164 -139.4332 -13.1431 14.8471 6.0379

JOB |

Energies

Energy Value Units
SCF Done: -2210.47707154 Eh
Zero-point correction 0.200971 Eh
Thermal correction to Energy 0.221595 Eh
Thermal correction to Enthalpy 0.222539 Eh
Thermal correction to Gibbs Free Energy 0.147667 Eh
Sum of electronic and zero-point Energies -2210.276100 Eh
Sum of electronic and thermal Energies -2210.255476 Eh
Sum of electronic and thermal Enthalpies -2210.254532 Eh
Sum of electronic and thermal Free Energies -2210.329404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2193 1.1001 3.5872 3.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2159 -132.0057 -137.5865 6.6106 19.7757 -1.9992

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