GENERAL INFO

Title: 000191560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Br 1 N 4 O 9 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: -1869.27717755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0942 -4.6041 -0.2607 6.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8980 -226.6419 -190.3139 -9.4083 -0.9621 -3.4528

JOB |

Energies

Energy Value Units
SCF Done: -1869.27718955 Eh
Zero-point correction 0.346992 Eh
Thermal correction to Energy 0.377825 Eh
Thermal correction to Enthalpy 0.378770 Eh
Thermal correction to Gibbs Free Energy 0.281437 Eh
Sum of electronic and zero-point Energies -1868.930197 Eh
Sum of electronic and thermal Energies -1868.899364 Eh
Sum of electronic and thermal Enthalpies -1868.898420 Eh
Sum of electronic and thermal Free Energies -1868.995753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5009 4.0548 0.7188 6.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3485 -229.7733 -191.4572 16.2644 3.3824 -7.6155

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