GENERAL INFO

Title: 000266625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClNO3
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: -1434.63828049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 2.5578 -2.9927 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1929 -134.3899 -142.7704 -12.1555 6.4881 4.7209

JOB |

Energies

Energy Value Units
SCF Done: -1434.63824373 Eh
Zero-point correction 0.297317 Eh
Thermal correction to Energy 0.318606 Eh
Thermal correction to Enthalpy 0.319550 Eh
Thermal correction to Gibbs Free Energy 0.245020 Eh
Sum of electronic and zero-point Energies -1434.340927 Eh
Sum of electronic and thermal Energies -1434.319638 Eh
Sum of electronic and thermal Enthalpies -1434.318693 Eh
Sum of electronic and thermal Free Energies -1434.393223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0949 1.6285 -3.5833 3.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4975 -131.6352 -143.2768 -11.3444 9.9165 1.6327

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