GENERAL INFO

Title: 000249154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl3NOP
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: -2082.25196464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 -3.0432 0.7798 3.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5550 -92.5143 -102.7736 2.7461 -0.1919 -3.1922

JOB |

Energies

Energy Value Units
SCF Done: -2082.25196089 Eh
Zero-point correction 0.102363 Eh
Thermal correction to Energy 0.114411 Eh
Thermal correction to Enthalpy 0.115355 Eh
Thermal correction to Gibbs Free Energy 0.061921 Eh
Sum of electronic and zero-point Energies -2082.149598 Eh
Sum of electronic and thermal Energies -2082.137550 Eh
Sum of electronic and thermal Enthalpies -2082.136606 Eh
Sum of electronic and thermal Free Energies -2082.190040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1749 0.4077 -3.2179 3.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8602 -103.4884 -92.4693 -0.3897 2.9585 -1.3840

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