GENERAL INFO

Title: 000076165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 O 1
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: -1090.51739415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5617 2.6868 -0.6120 3.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8948 -97.1292 -101.7351 10.7447 2.4297 0.7047

JOB |

Energies

Energy Value Units
SCF Done: -1090.51740044 Eh
Zero-point correction 0.194794 Eh
Thermal correction to Energy 0.208200 Eh
Thermal correction to Enthalpy 0.209144 Eh
Thermal correction to Gibbs Free Energy 0.153290 Eh
Sum of electronic and zero-point Energies -1090.322607 Eh
Sum of electronic and thermal Energies -1090.309200 Eh
Sum of electronic and thermal Enthalpies -1090.308256 Eh
Sum of electronic and thermal Free Energies -1090.364110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6484 2.7021 -0.1192 3.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7672 -95.8762 -101.7503 10.2995 2.7681 0.8351

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