GENERAL INFO

Title: 000270842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15Cl2O4P
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: -1837.01164824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5108 -1.4037 1.2431 1.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9392 -102.7233 -118.8930 9.7430 9.9211 0.7879

JOB |

Energies

Energy Value Units
SCF Done: -1837.01160639 Eh
Zero-point correction 0.221252 Eh
Thermal correction to Energy 0.239483 Eh
Thermal correction to Enthalpy 0.240427 Eh
Thermal correction to Gibbs Free Energy 0.172056 Eh
Sum of electronic and zero-point Energies -1836.790355 Eh
Sum of electronic and thermal Energies -1836.772123 Eh
Sum of electronic and thermal Enthalpies -1836.771179 Eh
Sum of electronic and thermal Free Energies -1836.839550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3101 0.0448 -1.9181 1.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5672 -93.7022 -112.6740 -11.4057 -6.5018 -4.2485

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