GENERAL INFO

Title: 000126997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Br 1 Cl 1 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: -1349.51326653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0146 5.1809 -4.8360 7.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2958 -110.6717 -108.5069 9.8282 4.2410 3.5372

JOB |

Energies

Energy Value Units
SCF Done: -1349.51327645 Eh
Zero-point correction 0.228239 Eh
Thermal correction to Energy 0.245082 Eh
Thermal correction to Enthalpy 0.246026 Eh
Thermal correction to Gibbs Free Energy 0.180016 Eh
Sum of electronic and zero-point Energies -1349.285037 Eh
Sum of electronic and thermal Energies -1349.268195 Eh
Sum of electronic and thermal Enthalpies -1349.267251 Eh
Sum of electronic and thermal Free Energies -1349.333260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3613 5.8639 4.4465 7.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6422 -102.6867 -108.4283 0.5076 5.5642 -3.3284

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