GENERAL INFO

Title: 000250628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl3NO
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: -2276.83149667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4510 1.6638 2.4251 3.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2456 -169.6988 -167.9933 11.7400 10.0971 -1.1302

JOB |

Energies

Energy Value Units
SCF Done: -2276.83147671 Eh
Zero-point correction 0.237205 Eh
Thermal correction to Energy 0.257988 Eh
Thermal correction to Enthalpy 0.258932 Eh
Thermal correction to Gibbs Free Energy 0.184488 Eh
Sum of electronic and zero-point Energies -2276.594272 Eh
Sum of electronic and thermal Energies -2276.573489 Eh
Sum of electronic and thermal Enthalpies -2276.572545 Eh
Sum of electronic and thermal Free Energies -2276.646989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5157 -2.7606 -0.9141 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1278 -168.6467 -169.2549 16.2411 7.7221 -1.6311

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