GENERAL INFO

Title: 000074958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Br 1 Cl 2 O 3 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: -2362.90937238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 1.2843 0.5182 1.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1920 -148.1122 -158.0083 2.1051 -4.1963 -4.6120

JOB |

Energies

Energy Value Units
SCF Done: -2362.90936995 Eh
Zero-point correction 0.237097 Eh
Thermal correction to Energy 0.261421 Eh
Thermal correction to Enthalpy 0.262366 Eh
Thermal correction to Gibbs Free Energy 0.175924 Eh
Sum of electronic and zero-point Energies -2362.672273 Eh
Sum of electronic and thermal Energies -2362.647949 Eh
Sum of electronic and thermal Enthalpies -2362.647004 Eh
Sum of electronic and thermal Free Energies -2362.733446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 1.3365 -0.4072 1.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6010 -148.4834 -156.8229 -1.7710 -4.1057 5.3521

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