GENERAL INFO

Title: 000246871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl3NOP
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: -2239.24452281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1000 -2.5609 -2.9585 5.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5958 -144.7282 -125.1006 1.1422 -4.2308 -4.7017

JOB |

Energies

Energy Value Units
SCF Done: -2239.24447742 Eh
Zero-point correction 0.215079 Eh
Thermal correction to Energy 0.232381 Eh
Thermal correction to Enthalpy 0.233325 Eh
Thermal correction to Gibbs Free Energy 0.167093 Eh
Sum of electronic and zero-point Energies -2239.029398 Eh
Sum of electronic and thermal Energies -2239.012096 Eh
Sum of electronic and thermal Enthalpies -2239.011152 Eh
Sum of electronic and thermal Free Energies -2239.077385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2938 1.4582 -3.3984 5.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2735 -142.5761 -125.1394 5.3701 4.9464 7.0917

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