GENERAL INFO

Title: 000044357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Cl 3 O 1
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: -2222.76068353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0531 2.7743 1.0422 4.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0669 -143.7160 -169.4617 -10.0272 -1.3916 2.3850

JOB |

Energies

Energy Value Units
SCF Done: -2222.76078146 Eh
Zero-point correction 0.244500 Eh
Thermal correction to Energy 0.264235 Eh
Thermal correction to Enthalpy 0.265179 Eh
Thermal correction to Gibbs Free Energy 0.194721 Eh
Sum of electronic and zero-point Energies -2222.516281 Eh
Sum of electronic and thermal Energies -2222.496546 Eh
Sum of electronic and thermal Enthalpies -2222.495602 Eh
Sum of electronic and thermal Free Energies -2222.566061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6251 1.8216 1.2809 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1883 -137.9147 -169.3553 -6.7124 -0.4465 4.6276

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