GENERAL INFO

Title: 000232110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO2
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: -1165.66548670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9512 0.6395 -0.0001 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0655 -104.9003 -100.9977 5.8999 -0.0027 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -1165.66549588 Eh
Zero-point correction 0.198410 Eh
Thermal correction to Energy 0.212179 Eh
Thermal correction to Enthalpy 0.213123 Eh
Thermal correction to Gibbs Free Energy 0.155313 Eh
Sum of electronic and zero-point Energies -1165.467086 Eh
Sum of electronic and thermal Energies -1165.453317 Eh
Sum of electronic and thermal Enthalpies -1165.452373 Eh
Sum of electronic and thermal Free Energies -1165.510183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9176 -0.7356 0.0007 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0189 -104.4179 -100.9970 6.3226 -0.0043 0.0194

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