GENERAL INFO

Title: 000132325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 3 N 1 O 1
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: -2204.33178777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5179 -3.8600 -1.5085 8.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1953 -161.8758 -141.7815 -0.2035 3.4215 -1.9029

JOB |

Energies

Energy Value Units
SCF Done: -2204.33172458 Eh
Zero-point correction 0.293851 Eh
Thermal correction to Energy 0.315363 Eh
Thermal correction to Enthalpy 0.316307 Eh
Thermal correction to Gibbs Free Energy 0.241288 Eh
Sum of electronic and zero-point Energies -2204.037873 Eh
Sum of electronic and thermal Energies -2204.016362 Eh
Sum of electronic and thermal Enthalpies -2204.015418 Eh
Sum of electronic and thermal Free Energies -2204.090437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1064 2.2533 -1.7030 8.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8271 -159.4949 -142.9732 -5.1033 -0.4851 5.3233

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