GENERAL INFO

Title: 000295126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl3NO
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: -2048.53254675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2881 1.1199 0.2729 1.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1610 -132.6329 -128.7840 -4.3186 -1.8055 2.7110

JOB |

Energies

Energy Value Units
SCF Done: -2048.53254974 Eh
Zero-point correction 0.202716 Eh
Thermal correction to Energy 0.219684 Eh
Thermal correction to Enthalpy 0.220629 Eh
Thermal correction to Gibbs Free Energy 0.155291 Eh
Sum of electronic and zero-point Energies -2048.329834 Eh
Sum of electronic and thermal Energies -2048.312865 Eh
Sum of electronic and thermal Enthalpies -2048.311921 Eh
Sum of electronic and thermal Free Energies -2048.377258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3097 -0.9000 -0.6799 1.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2775 -127.8798 -134.5757 -2.9276 -2.3858 -1.3038

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