GENERAL INFO

Title: 000153260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Br 3 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: -1035.11853316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2044 1.6118 -0.5011 1.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9656 -156.8135 -162.0853 -6.7380 8.2193 7.1127

JOB |

Energies

Energy Value Units
SCF Done: -1035.11850407 Eh
Zero-point correction 0.268945 Eh
Thermal correction to Energy 0.292217 Eh
Thermal correction to Enthalpy 0.293161 Eh
Thermal correction to Gibbs Free Energy 0.203795 Eh
Sum of electronic and zero-point Energies -1034.849559 Eh
Sum of electronic and thermal Energies -1034.826287 Eh
Sum of electronic and thermal Enthalpies -1034.825343 Eh
Sum of electronic and thermal Free Energies -1034.914709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4253 -0.8112 -0.4503 1.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9529 -143.5535 -156.4537 2.3302 -10.4868 7.2808

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