GENERAL INFO

Title: 000132324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Br 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: -786.376119512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 0.5963 3.7381 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3823 -87.0013 -97.2728 6.1867 -4.3121 4.3677

JOB |

Energies

Energy Value Units
SCF Done: -786.376152743 Eh
Zero-point correction 0.164157 Eh
Thermal correction to Energy 0.179110 Eh
Thermal correction to Enthalpy 0.180054 Eh
Thermal correction to Gibbs Free Energy 0.116870 Eh
Sum of electronic and zero-point Energies -786.211996 Eh
Sum of electronic and thermal Energies -786.197042 Eh
Sum of electronic and thermal Enthalpies -786.196098 Eh
Sum of electronic and thermal Free Energies -786.259282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3490 0.9484 -3.6600 3.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4016 -89.8780 -92.3333 -4.1478 3.2897 5.4159

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