GENERAL INFO

Title: 000277990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177291
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: -1241.76918482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4521 -5.9255 -0.8740 6.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4743 -126.4461 -111.0804 -15.4493 7.6323 6.3492

JOB |

Energies

Energy Value Units
SCF Done: -1241.76916358 Eh
Zero-point correction 0.210406 Eh
Thermal correction to Energy 0.225883 Eh
Thermal correction to Enthalpy 0.226828 Eh
Thermal correction to Gibbs Free Energy 0.165121 Eh
Sum of electronic and zero-point Energies -1241.558757 Eh
Sum of electronic and thermal Energies -1241.543280 Eh
Sum of electronic and thermal Enthalpies -1241.542336 Eh
Sum of electronic and thermal Free Energies -1241.604042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 5.0729 2.8203 6.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6872 -121.5571 -108.9108 17.7389 -0.8896 -0.5495

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