GENERAL INFO

Title: 000134220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 2 O 8 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: -1492.05374544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6091 -5.3693 -4.3213 6.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3447 -153.2444 -154.0967 1.3437 -18.4499 5.0977

JOB |

Energies

Energy Value Units
SCF Done: -1492.05371486 Eh
Zero-point correction 0.259534 Eh
Thermal correction to Energy 0.283358 Eh
Thermal correction to Enthalpy 0.284302 Eh
Thermal correction to Gibbs Free Energy 0.204240 Eh
Sum of electronic and zero-point Energies -1491.794181 Eh
Sum of electronic and thermal Energies -1491.770357 Eh
Sum of electronic and thermal Enthalpies -1491.769413 Eh
Sum of electronic and thermal Free Energies -1491.849475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5833 -1.6542 3.7362 6.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1427 -165.8001 -153.1936 -3.1637 3.4404 -17.3510

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