GENERAL INFO

Title: 000264417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17ClO
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: -1458.62534858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0698 -1.4186 2.2934 2.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8678 -158.4855 -145.2205 -2.6833 -1.3179 -0.8064

JOB |

Energies

Energy Value Units
SCF Done: -1458.62530042 Eh
Zero-point correction 0.331939 Eh
Thermal correction to Energy 0.352848 Eh
Thermal correction to Enthalpy 0.353792 Eh
Thermal correction to Gibbs Free Energy 0.279918 Eh
Sum of electronic and zero-point Energies -1458.293362 Eh
Sum of electronic and thermal Energies -1458.272452 Eh
Sum of electronic and thermal Enthalpies -1458.271508 Eh
Sum of electronic and thermal Free Energies -1458.345383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0285 2.6908 -0.1824 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8060 -147.3457 -156.2741 1.3422 3.0673 4.7864

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