GENERAL INFO

Title: 000041931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 N 1 O 2
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: -1701.18291366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 2.1379 -1.3936 2.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2073 -137.9466 -131.3537 -4.6932 -9.2627 -1.0896

JOB |

Energies

Energy Value Units
SCF Done: -1701.18297823 Eh
Zero-point correction 0.202453 Eh
Thermal correction to Energy 0.218807 Eh
Thermal correction to Enthalpy 0.219751 Eh
Thermal correction to Gibbs Free Energy 0.157278 Eh
Sum of electronic and zero-point Energies -1700.980526 Eh
Sum of electronic and thermal Energies -1700.964171 Eh
Sum of electronic and thermal Enthalpies -1700.963227 Eh
Sum of electronic and thermal Free Energies -1701.025700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 -2.0677 -1.4871 2.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0220 -136.3967 -130.6662 -8.8421 9.0644 0.0355

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