GENERAL INFO

Title: 000010107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 3 O 4 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: -2486.66065405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5711 -1.7753 3.9916 4.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9435 -140.5766 -149.7570 -4.0186 -2.2560 -8.2566

JOB |

Energies

Energy Value Units
SCF Done: -2486.66059510 Eh
Zero-point correction 0.239460 Eh
Thermal correction to Energy 0.262972 Eh
Thermal correction to Enthalpy 0.263917 Eh
Thermal correction to Gibbs Free Energy 0.181098 Eh
Sum of electronic and zero-point Energies -2486.421135 Eh
Sum of electronic and thermal Energies -2486.397623 Eh
Sum of electronic and thermal Enthalpies -2486.396679 Eh
Sum of electronic and thermal Free Energies -2486.479497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2661 2.4074 3.7624 4.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7456 -137.6151 -150.5650 -4.4603 4.3768 6.6145

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