GENERAL INFO

Title: 000285575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2
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: -1319.07828070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3572 -3.1587 -1.3433 3.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5617 -140.3817 -125.5967 -8.6665 -1.6969 -2.9977

JOB |

Energies

Energy Value Units
SCF Done: -1319.07831017 Eh
Zero-point correction 0.243912 Eh
Thermal correction to Energy 0.261461 Eh
Thermal correction to Enthalpy 0.262405 Eh
Thermal correction to Gibbs Free Energy 0.197690 Eh
Sum of electronic and zero-point Energies -1318.834398 Eh
Sum of electronic and thermal Energies -1318.816850 Eh
Sum of electronic and thermal Enthalpies -1318.815905 Eh
Sum of electronic and thermal Free Energies -1318.880620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0457 -3.3303 0.9046 3.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4499 -137.8245 -128.4342 -4.3204 3.4032 6.8223

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