GENERAL INFO

Title: 000263587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl3N2O2
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: -2294.36640439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4517 -2.9673 2.5233 4.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9300 -167.7605 -165.0158 -4.3411 -15.4680 3.1747

JOB |

Energies

Energy Value Units
SCF Done: -2294.36640330 Eh
Zero-point correction 0.262008 Eh
Thermal correction to Energy 0.284351 Eh
Thermal correction to Enthalpy 0.285295 Eh
Thermal correction to Gibbs Free Energy 0.208281 Eh
Sum of electronic and zero-point Energies -2294.104395 Eh
Sum of electronic and thermal Energies -2294.082052 Eh
Sum of electronic and thermal Enthalpies -2294.081108 Eh
Sum of electronic and thermal Free Energies -2294.158122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5032 2.9833 -2.4739 4.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5658 -168.7932 -165.9267 2.2969 14.3283 2.8669

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