GENERAL INFO

Title: 000186625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 2 O 4 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: -1835.80658078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 0.0992 1.7128 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9028 -93.2551 -112.2864 2.1918 11.6837 -3.1462

JOB |

Energies

Energy Value Units
SCF Done: -1835.80658379 Eh
Zero-point correction 0.197391 Eh
Thermal correction to Energy 0.216383 Eh
Thermal correction to Enthalpy 0.217327 Eh
Thermal correction to Gibbs Free Energy 0.145493 Eh
Sum of electronic and zero-point Energies -1835.609193 Eh
Sum of electronic and thermal Energies -1835.590201 Eh
Sum of electronic and thermal Enthalpies -1835.589257 Eh
Sum of electronic and thermal Free Energies -1835.661091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 0.1050 -1.9179 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1172 -98.7010 -105.2934 -8.6447 -10.5519 -6.6079

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