GENERAL INFO

Title: 000064063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 3 N 2 O 3
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: -2369.43436960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9174 1.7336 -3.6739 5.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2196 -165.2903 -158.5742 10.1171 -7.5784 16.0732

JOB |

Energies

Energy Value Units
SCF Done: -2369.43441268 Eh
Zero-point correction 0.264507 Eh
Thermal correction to Energy 0.288629 Eh
Thermal correction to Enthalpy 0.289573 Eh
Thermal correction to Gibbs Free Energy 0.208370 Eh
Sum of electronic and zero-point Energies -2369.169905 Eh
Sum of electronic and thermal Energies -2369.145784 Eh
Sum of electronic and thermal Enthalpies -2369.144839 Eh
Sum of electronic and thermal Free Energies -2369.226043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9418 3.8851 1.1034 5.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8443 -176.7655 -145.6248 -14.1264 0.3962 3.5931

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