GENERAL INFO

Title: 000118415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1376.22781158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4802 -3.6891 2.9703 5.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4488 -99.8884 -94.3963 7.9127 -3.9397 -0.9209

JOB |

Energies

Energy Value Units
SCF Done: -1376.22782972 Eh
Zero-point correction 0.194154 Eh
Thermal correction to Energy 0.210239 Eh
Thermal correction to Enthalpy 0.211183 Eh
Thermal correction to Gibbs Free Energy 0.148360 Eh
Sum of electronic and zero-point Energies -1376.033676 Eh
Sum of electronic and thermal Energies -1376.017591 Eh
Sum of electronic and thermal Enthalpies -1376.016647 Eh
Sum of electronic and thermal Free Energies -1376.079470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5508 4.2835 -1.8956 5.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7180 -94.8996 -98.9356 7.6184 -5.6696 1.2886

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