GENERAL INFO

Title: 000150260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 2 O 3 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: -1644.11301025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0192 2.0265 2.5641 3.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1891 -99.2410 -79.0050 2.9671 8.1033 -4.4151

JOB |

Energies

Energy Value Units
SCF Done: -1644.11296793 Eh
Zero-point correction 0.133826 Eh
Thermal correction to Energy 0.146690 Eh
Thermal correction to Enthalpy 0.147634 Eh
Thermal correction to Gibbs Free Energy 0.090756 Eh
Sum of electronic and zero-point Energies -1643.979142 Eh
Sum of electronic and thermal Energies -1643.966278 Eh
Sum of electronic and thermal Enthalpies -1643.965333 Eh
Sum of electronic and thermal Free Energies -1644.022212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6715 0.2248 -2.7988 3.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4610 -78.8622 -77.4455 -10.9508 14.1313 -4.2509

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