GENERAL INFO

Title: 000115795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Br 2 Cl 4 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: -2781.33392649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7221 -1.3914 1.9775 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3084 -156.7573 -178.6110 -0.3075 2.7901 -9.2200

JOB |

Energies

Energy Value Units
SCF Done: -2781.33385529 Eh
Zero-point correction 0.182346 Eh
Thermal correction to Energy 0.206506 Eh
Thermal correction to Enthalpy 0.207450 Eh
Thermal correction to Gibbs Free Energy 0.120755 Eh
Sum of electronic and zero-point Energies -2781.151510 Eh
Sum of electronic and thermal Energies -2781.127349 Eh
Sum of electronic and thermal Enthalpies -2781.126405 Eh
Sum of electronic and thermal Free Energies -2781.213101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9943 1.6895 1.1967 3.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7827 -158.0054 -165.8588 11.2892 -16.2485 8.6363

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