GENERAL INFO

Title: 000004623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 4 N 3 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: -2771.79394849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0360 -5.0662 0.4330 5.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9724 -194.6741 -172.3153 -1.3530 -0.7641 7.8098

JOB |

Energies

Energy Value Units
SCF Done: -2771.79394249 Eh
Zero-point correction 0.270003 Eh
Thermal correction to Energy 0.294259 Eh
Thermal correction to Enthalpy 0.295203 Eh
Thermal correction to Gibbs Free Energy 0.210332 Eh
Sum of electronic and zero-point Energies -2771.523940 Eh
Sum of electronic and thermal Energies -2771.499684 Eh
Sum of electronic and thermal Enthalpies -2771.498739 Eh
Sum of electronic and thermal Free Energies -2771.583610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8848 -5.1030 -0.6359 5.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9214 -194.2553 -172.9948 1.1431 -1.0617 -8.5827

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