GENERAL INFO

Title: 000230600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO
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: -1245.12384464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9322 1.5578 -1.4763 4.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4582 -111.3550 -130.5248 -2.7128 -3.6430 -0.4170

JOB |

Energies

Energy Value Units
SCF Done: -1245.12387452 Eh
Zero-point correction 0.261810 Eh
Thermal correction to Energy 0.278944 Eh
Thermal correction to Enthalpy 0.279888 Eh
Thermal correction to Gibbs Free Energy 0.215901 Eh
Sum of electronic and zero-point Energies -1244.862065 Eh
Sum of electronic and thermal Energies -1244.844931 Eh
Sum of electronic and thermal Enthalpies -1244.843986 Eh
Sum of electronic and thermal Free Energies -1244.907973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0220 0.9581 1.7236 4.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6939 -112.7240 -129.4288 3.0344 -3.2255 4.8600

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