GENERAL INFO

Title: 000077474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -2713.82139390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 -0.0307 1.5027 1.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0264 -192.9757 -160.9713 -0.0994 0.1837 0.3370

JOB |

Energies

Energy Value Units
SCF Done: -2713.82138514 Eh
Zero-point correction 0.253507 Eh
Thermal correction to Energy 0.277182 Eh
Thermal correction to Enthalpy 0.278126 Eh
Thermal correction to Gibbs Free Energy 0.193997 Eh
Sum of electronic and zero-point Energies -2713.567879 Eh
Sum of electronic and thermal Energies -2713.544203 Eh
Sum of electronic and thermal Enthalpies -2713.543259 Eh
Sum of electronic and thermal Free Energies -2713.627388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 -0.0343 1.5028 1.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0090 -192.9884 -160.7437 0.1047 0.5004 -0.2019

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