GENERAL INFO

Title: 000159050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Br 1 Cl 2 N 2 O 2 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: -1808.86146229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3072 -1.4742 -2.2468 5.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0393 -141.5637 -120.3173 0.0357 6.6339 -9.5082

JOB |

Energies

Energy Value Units
SCF Done: -1808.86154618 Eh
Zero-point correction 0.218050 Eh
Thermal correction to Energy 0.236321 Eh
Thermal correction to Enthalpy 0.237266 Eh
Thermal correction to Gibbs Free Energy 0.167979 Eh
Sum of electronic and zero-point Energies -1808.643496 Eh
Sum of electronic and thermal Energies -1808.625225 Eh
Sum of electronic and thermal Enthalpies -1808.624281 Eh
Sum of electronic and thermal Free Energies -1808.693567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4881 0.0303 2.3717 5.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5428 -140.7335 -114.5573 10.0865 -5.9105 -7.7675

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