GENERAL INFO

Title: 000115794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Br 2 Cl 1 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: -1556.82781938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3793 -1.7503 1.6760 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5163 -138.0887 -147.1102 0.3957 -17.6155 4.1711

JOB |

Energies

Energy Value Units
SCF Done: -1556.82781057 Eh
Zero-point correction 0.267261 Eh
Thermal correction to Energy 0.291833 Eh
Thermal correction to Enthalpy 0.292777 Eh
Thermal correction to Gibbs Free Energy 0.209436 Eh
Sum of electronic and zero-point Energies -1556.560549 Eh
Sum of electronic and thermal Energies -1556.535978 Eh
Sum of electronic and thermal Enthalpies -1556.535034 Eh
Sum of electronic and thermal Free Energies -1556.618374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3603 1.5066 1.9098 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5384 -136.5949 -148.2646 -2.1451 16.7527 -2.0804

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