GENERAL INFO

Title: 000025250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 Cl 1 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: -1263.26808560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2262 2.4628 -1.0266 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4260 -77.4048 -89.2589 4.8935 5.1980 1.1721

JOB |

Energies

Energy Value Units
SCF Done: -1263.26811321 Eh
Zero-point correction 0.199737 Eh
Thermal correction to Energy 0.215313 Eh
Thermal correction to Enthalpy 0.216258 Eh
Thermal correction to Gibbs Free Energy 0.152579 Eh
Sum of electronic and zero-point Energies -1263.068377 Eh
Sum of electronic and thermal Energies -1263.052800 Eh
Sum of electronic and thermal Enthalpies -1263.051856 Eh
Sum of electronic and thermal Free Energies -1263.115534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9329 1.3671 -1.2679 3.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2158 -73.8232 -90.5324 2.4591 3.5349 -0.7990

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