GENERAL INFO

Title: 000292871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.78452310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3123 -1.9403 -0.0709 3.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9386 -123.8019 -119.3809 5.0310 0.4099 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -1241.78456330 Eh
Zero-point correction 0.208860 Eh
Thermal correction to Energy 0.224741 Eh
Thermal correction to Enthalpy 0.225685 Eh
Thermal correction to Gibbs Free Energy 0.163566 Eh
Sum of electronic and zero-point Energies -1241.575703 Eh
Sum of electronic and thermal Energies -1241.559822 Eh
Sum of electronic and thermal Enthalpies -1241.558878 Eh
Sum of electronic and thermal Free Energies -1241.620997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1603 -2.1086 0.0720 3.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5885 -123.3973 -119.3810 -7.8714 0.4590 -0.0674

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