GENERAL INFO

Title: 000094784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1341.77282516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7751 4.1745 2.7201 5.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7167 -103.9516 -104.1853 1.2746 2.3380 -4.8293

JOB |

Energies

Energy Value Units
SCF Done: -1341.77282559 Eh
Zero-point correction 0.255655 Eh
Thermal correction to Energy 0.273114 Eh
Thermal correction to Enthalpy 0.274058 Eh
Thermal correction to Gibbs Free Energy 0.207171 Eh
Sum of electronic and zero-point Energies -1341.517171 Eh
Sum of electronic and thermal Energies -1341.499711 Eh
Sum of electronic and thermal Enthalpies -1341.498767 Eh
Sum of electronic and thermal Free Energies -1341.565655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 4.6960 1.7136 5.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5767 -105.3153 -101.4219 1.0668 1.2567 -3.3524

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