GENERAL INFO

Title: 000001294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1454.74586490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0798 1.5272 2.7724 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7238 -110.5631 -123.0875 -2.0050 -4.8619 -5.6969

JOB |

Energies

Energy Value Units
SCF Done: -1454.74574684 Eh
Zero-point correction 0.251045 Eh
Thermal correction to Energy 0.268639 Eh
Thermal correction to Enthalpy 0.269583 Eh
Thermal correction to Gibbs Free Energy 0.203627 Eh
Sum of electronic and zero-point Energies -1454.494702 Eh
Sum of electronic and thermal Energies -1454.477108 Eh
Sum of electronic and thermal Enthalpies -1454.476164 Eh
Sum of electronic and thermal Free Energies -1454.542120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5025 1.5449 -3.1151 3.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1594 -109.9432 -118.5052 2.9097 -10.3083 4.1389

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