GENERAL INFO

Title: 000077635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1702.36415066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8928 -0.1507 0.6718 2.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2511 -137.6381 -128.3523 -2.9992 -3.6179 -1.9724

JOB |

Energies

Energy Value Units
SCF Done: -1702.36421256 Eh
Zero-point correction 0.222897 Eh
Thermal correction to Energy 0.240693 Eh
Thermal correction to Enthalpy 0.241637 Eh
Thermal correction to Gibbs Free Energy 0.173928 Eh
Sum of electronic and zero-point Energies -1702.141316 Eh
Sum of electronic and thermal Energies -1702.123519 Eh
Sum of electronic and thermal Enthalpies -1702.122575 Eh
Sum of electronic and thermal Free Energies -1702.190285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7921 -0.8915 0.5020 2.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7790 -132.8960 -128.5875 -9.9327 3.6533 0.8257

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