GENERAL INFO

Title: 000076541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 2 O 1 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: -1650.88231491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2671 -1.9107 0.9178 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5746 -99.7036 -101.5743 -5.1580 3.8455 1.4858

JOB |

Energies

Energy Value Units
SCF Done: -1650.88229556 Eh
Zero-point correction 0.239223 Eh
Thermal correction to Energy 0.255322 Eh
Thermal correction to Enthalpy 0.256266 Eh
Thermal correction to Gibbs Free Energy 0.192818 Eh
Sum of electronic and zero-point Energies -1650.643072 Eh
Sum of electronic and thermal Energies -1650.626974 Eh
Sum of electronic and thermal Enthalpies -1650.626030 Eh
Sum of electronic and thermal Free Energies -1650.689478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2153 -1.4996 -1.6694 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7893 -98.8384 -102.9469 1.9805 5.0393 -0.7250

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