GENERAL INFO

Title: 000171608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 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: -1688.51506000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 -0.5614 -1.2364 1.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2386 -179.9701 -175.2918 -4.2031 6.8559 3.6603

JOB |

Energies

Energy Value Units
SCF Done: -1688.51496628 Eh
Zero-point correction 0.410993 Eh
Thermal correction to Energy 0.439825 Eh
Thermal correction to Enthalpy 0.440770 Eh
Thermal correction to Gibbs Free Energy 0.345731 Eh
Sum of electronic and zero-point Energies -1688.103974 Eh
Sum of electronic and thermal Energies -1688.075141 Eh
Sum of electronic and thermal Enthalpies -1688.074197 Eh
Sum of electronic and thermal Free Energies -1688.169235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9126 -0.1834 -1.1108 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0228 -183.7704 -175.1851 -2.4601 2.5801 7.4299

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