GENERAL INFO

Title: 000076117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -2389.51494663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1899 -1.5095 5.0342 5.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6130 -133.0103 -135.5065 2.7586 -7.1525 6.7414

JOB |

Energies

Energy Value Units
SCF Done: -2389.51492501 Eh
Zero-point correction 0.219107 Eh
Thermal correction to Energy 0.240519 Eh
Thermal correction to Enthalpy 0.241464 Eh
Thermal correction to Gibbs Free Energy 0.163982 Eh
Sum of electronic and zero-point Energies -2389.295818 Eh
Sum of electronic and thermal Energies -2389.274406 Eh
Sum of electronic and thermal Enthalpies -2389.273461 Eh
Sum of electronic and thermal Free Energies -2389.350943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9236 4.4273 2.0664 5.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9183 -142.4198 -127.9307 7.2556 3.1051 -1.1680

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