GENERAL INFO

Title: 000052541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Br 4 O 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: -479.519759871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2497 2.0434 -0.3869 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9457 -125.4179 -125.0871 2.5258 7.9639 -1.6293

JOB |

Energies

Energy Value Units
SCF Done: -479.519744539 Eh
Zero-point correction 0.210044 Eh
Thermal correction to Energy 0.228704 Eh
Thermal correction to Enthalpy 0.229648 Eh
Thermal correction to Gibbs Free Energy 0.160296 Eh
Sum of electronic and zero-point Energies -479.309701 Eh
Sum of electronic and thermal Energies -479.291041 Eh
Sum of electronic and thermal Enthalpies -479.290097 Eh
Sum of electronic and thermal Free Energies -479.359449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1751 2.1411 0.2657 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3033 -124.4442 -122.7399 -4.2131 6.9411 1.5664

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