GENERAL INFO

Title: 000112011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1340.57840634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0426 -6.1261 0.9154 7.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5464 -98.7416 -98.1079 9.7826 -1.7859 1.5549

JOB |

Energies

Energy Value Units
SCF Done: -1340.57841832 Eh
Zero-point correction 0.235284 Eh
Thermal correction to Energy 0.251256 Eh
Thermal correction to Enthalpy 0.252200 Eh
Thermal correction to Gibbs Free Energy 0.191123 Eh
Sum of electronic and zero-point Energies -1340.343135 Eh
Sum of electronic and thermal Energies -1340.327162 Eh
Sum of electronic and thermal Enthalpies -1340.326218 Eh
Sum of electronic and thermal Free Energies -1340.387295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7178 4.3904 1.6563 7.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6889 -91.7942 -99.1265 4.6565 3.5634 -1.5854

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