GENERAL INFO

Title: 000230672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl3NO4
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: -2238.26779627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3298 3.0486 -0.0393 7.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6123 -148.3723 -144.1081 17.6402 -9.5814 -3.9690

JOB |

Energies

Energy Value Units
SCF Done: -2238.26777860 Eh
Zero-point correction 0.251196 Eh
Thermal correction to Energy 0.274234 Eh
Thermal correction to Enthalpy 0.275178 Eh
Thermal correction to Gibbs Free Energy 0.194556 Eh
Sum of electronic and zero-point Energies -2238.016582 Eh
Sum of electronic and thermal Energies -2237.993544 Eh
Sum of electronic and thermal Enthalpies -2237.992600 Eh
Sum of electronic and thermal Free Energies -2238.073222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1822 -3.3344 0.1606 7.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1081 -144.8187 -144.9505 21.2376 6.5553 5.8325

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