GENERAL INFO

Title: 000030652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 4 O 5 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: -1231.23472463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5581 1.8548 0.5096 3.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7674 -176.2272 -180.9569 6.6902 -1.0377 0.4529

JOB |

Energies

Energy Value Units
SCF Done: -1231.23468092 Eh
Zero-point correction 0.166594 Eh
Thermal correction to Energy 0.189540 Eh
Thermal correction to Enthalpy 0.190484 Eh
Thermal correction to Gibbs Free Energy 0.109907 Eh
Sum of electronic and zero-point Energies -1231.068087 Eh
Sum of electronic and thermal Energies -1231.045141 Eh
Sum of electronic and thermal Enthalpies -1231.044197 Eh
Sum of electronic and thermal Free Energies -1231.124774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 1.5273 -0.6689 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1538 -177.3696 -179.0677 6.5982 -5.2803 -2.8320

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