GENERAL INFO

Title: 000187261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 Cl 1 O 4 P 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: -1424.90089446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0098 0.8493 -2.6953 3.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2344 -107.8559 -114.3515 -1.6217 11.4267 3.9033

JOB |

Energies

Energy Value Units
SCF Done: -1424.90088279 Eh
Zero-point correction 0.159882 Eh
Thermal correction to Energy 0.177059 Eh
Thermal correction to Enthalpy 0.178004 Eh
Thermal correction to Gibbs Free Energy 0.110839 Eh
Sum of electronic and zero-point Energies -1424.741000 Eh
Sum of electronic and thermal Energies -1424.723823 Eh
Sum of electronic and thermal Enthalpies -1424.722879 Eh
Sum of electronic and thermal Free Energies -1424.790044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3230 2.6780 -0.2916 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2701 -117.5571 -106.6407 12.3290 -0.4865 3.2509

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