GENERAL INFO

Title: 000186520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 Cl 1 O 3
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: -1648.19330873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7891 3.0930 -1.5489 3.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9545 -157.3447 -175.4835 -4.6280 1.7919 -9.0013

JOB |

Energies

Energy Value Units
SCF Done: -1648.19326658 Eh
Zero-point correction 0.369436 Eh
Thermal correction to Energy 0.393205 Eh
Thermal correction to Enthalpy 0.394149 Eh
Thermal correction to Gibbs Free Energy 0.314021 Eh
Sum of electronic and zero-point Energies -1647.823831 Eh
Sum of electronic and thermal Energies -1647.800062 Eh
Sum of electronic and thermal Enthalpies -1647.799118 Eh
Sum of electronic and thermal Free Energies -1647.879246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1680 3.0793 -0.9945 3.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9467 -152.8916 -178.2619 -1.2830 -0.4373 -4.9208

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