GENERAL INFO

Title: 000230506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16ClNO2
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: -1549.80491478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1220 -4.5524 -0.7154 5.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0580 -167.7631 -151.4103 6.6085 1.3945 1.7922

JOB |

Energies

Energy Value Units
SCF Done: -1549.80485039 Eh
Zero-point correction 0.323644 Eh
Thermal correction to Energy 0.345698 Eh
Thermal correction to Enthalpy 0.346642 Eh
Thermal correction to Gibbs Free Energy 0.268283 Eh
Sum of electronic and zero-point Energies -1549.481207 Eh
Sum of electronic and thermal Energies -1549.459152 Eh
Sum of electronic and thermal Enthalpies -1549.458208 Eh
Sum of electronic and thermal Free Energies -1549.536567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8913 -0.5588 1.2275 5.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0474 -139.9105 -151.2467 -3.3065 -0.3162 1.8694

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