GENERAL INFO

Title: 000125554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -1232.97625678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3652 0.6977 3.7017 3.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3472 -83.9056 -94.4400 5.8452 -4.4771 4.3499

JOB |

Energies

Energy Value Units
SCF Done: -1232.97623015 Eh
Zero-point correction 0.164661 Eh
Thermal correction to Energy 0.179478 Eh
Thermal correction to Enthalpy 0.180422 Eh
Thermal correction to Gibbs Free Energy 0.118213 Eh
Sum of electronic and zero-point Energies -1232.811569 Eh
Sum of electronic and thermal Energies -1232.796752 Eh
Sum of electronic and thermal Enthalpies -1232.795808 Eh
Sum of electronic and thermal Free Energies -1232.858017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5146 0.4679 -3.7201 3.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0447 -86.3968 -91.0174 -5.0666 6.8371 5.8501

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