GENERAL INFO

Title: 000194931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 1 Cl 1 O 5 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: -1268.07568070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6097 -1.1716 -2.1260 3.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6685 -76.5904 -88.9769 -1.3697 1.7014 2.2268

JOB |

Energies

Energy Value Units
SCF Done: -1268.07564788 Eh
Zero-point correction 0.062143 Eh
Thermal correction to Energy 0.074850 Eh
Thermal correction to Enthalpy 0.075794 Eh
Thermal correction to Gibbs Free Energy 0.019250 Eh
Sum of electronic and zero-point Energies -1268.013505 Eh
Sum of electronic and thermal Energies -1268.000798 Eh
Sum of electronic and thermal Enthalpies -1267.999854 Eh
Sum of electronic and thermal Free Energies -1268.056398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9369 2.3007 -1.9129 3.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1380 -74.0257 -88.6748 1.7654 -4.1118 -0.0453

Report data Creative Commons License
This HTML file Creative Commons License