GENERAL INFO

Title: 000195091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 Br 1 N 1 O 7 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: -1366.44919715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3137 2.0491 5.1391 5.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6102 -141.6298 -144.4447 10.4576 9.5468 -10.0259

JOB |

Energies

Energy Value Units
SCF Done: -1366.44913548 Eh
Zero-point correction 0.326747 Eh
Thermal correction to Energy 0.351435 Eh
Thermal correction to Enthalpy 0.352379 Eh
Thermal correction to Gibbs Free Energy 0.269002 Eh
Sum of electronic and zero-point Energies -1366.122388 Eh
Sum of electronic and thermal Energies -1366.097701 Eh
Sum of electronic and thermal Enthalpies -1366.096756 Eh
Sum of electronic and thermal Free Energies -1366.180133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7830 2.9513 4.6243 5.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2563 -147.2176 -140.1358 20.2813 13.2469 -9.6926

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