GENERAL INFO

Title: 000099524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 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: -1241.77733272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5787 -2.8915 -0.0984 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5484 -124.3078 -111.7955 4.1582 -0.1275 -0.8184

JOB |

Energies

Energy Value Units
SCF Done: -1241.77732544 Eh
Zero-point correction 0.210429 Eh
Thermal correction to Energy 0.225054 Eh
Thermal correction to Enthalpy 0.225999 Eh
Thermal correction to Gibbs Free Energy 0.167853 Eh
Sum of electronic and zero-point Energies -1241.566896 Eh
Sum of electronic and thermal Energies -1241.552271 Eh
Sum of electronic and thermal Enthalpies -1241.551327 Eh
Sum of electronic and thermal Free Energies -1241.609473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6144 2.8484 0.0350 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4871 -122.8543 -111.7901 -3.6286 -0.0577 -0.6109

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