GENERAL INFO

Title: 000075940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47740
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: -2210.49268419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9801 0.6555 -1.9776 3.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8071 -139.7239 -140.6353 -5.4362 7.7923 5.8505

JOB |

Energies

Energy Value Units
SCF Done: -2210.49261468 Eh
Zero-point correction 0.199618 Eh
Thermal correction to Energy 0.220441 Eh
Thermal correction to Enthalpy 0.221385 Eh
Thermal correction to Gibbs Free Energy 0.145298 Eh
Sum of electronic and zero-point Energies -2210.292997 Eh
Sum of electronic and thermal Energies -2210.272174 Eh
Sum of electronic and thermal Enthalpies -2210.271230 Eh
Sum of electronic and thermal Free Energies -2210.347316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0671 -1.4865 -1.2629 3.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2006 -135.8033 -143.3101 -7.8449 -7.4439 -4.7542

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