GENERAL INFO

Title: 000284850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9Cl2NO
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: -1702.12423949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8048 -1.8782 0.0001 5.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2584 -140.0330 -136.5517 5.4724 -0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1702.12424929 Eh
Zero-point correction 0.208249 Eh
Thermal correction to Energy 0.224912 Eh
Thermal correction to Enthalpy 0.225856 Eh
Thermal correction to Gibbs Free Energy 0.163591 Eh
Sum of electronic and zero-point Energies -1701.916000 Eh
Sum of electronic and thermal Energies -1701.899338 Eh
Sum of electronic and thermal Enthalpies -1701.898394 Eh
Sum of electronic and thermal Free Energies -1701.960658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8599 1.7306 0.0001 5.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0451 -140.4100 -136.5519 5.5174 0.0004 0.0000

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