GENERAL INFO

Title: 000075178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 3 N 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: -2350.25690749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8225 -1.7513 5.0615 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9222 -126.4476 -129.6794 2.3217 -9.5839 4.8704

JOB |

Energies

Energy Value Units
SCF Done: -2350.25690228 Eh
Zero-point correction 0.191333 Eh
Thermal correction to Energy 0.211314 Eh
Thermal correction to Enthalpy 0.212258 Eh
Thermal correction to Gibbs Free Energy 0.138701 Eh
Sum of electronic and zero-point Energies -2350.065569 Eh
Sum of electronic and thermal Energies -2350.045589 Eh
Sum of electronic and thermal Enthalpies -2350.044645 Eh
Sum of electronic and thermal Free Energies -2350.118201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7370 4.7026 1.5495 5.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3025 -135.8357 -123.2426 8.9515 3.9195 -1.1165

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