GENERAL INFO

Title: 000241065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25ClO3
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: -1613.70434347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0079 -3.5186 -1.3724 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3106 -176.4054 -161.9134 0.2675 -3.3166 1.4067

JOB |

Energies

Energy Value Units
SCF Done: -1613.70429855 Eh
Zero-point correction 0.422639 Eh
Thermal correction to Energy 0.450713 Eh
Thermal correction to Enthalpy 0.451657 Eh
Thermal correction to Gibbs Free Energy 0.361936 Eh
Sum of electronic and zero-point Energies -1613.281659 Eh
Sum of electronic and thermal Energies -1613.253586 Eh
Sum of electronic and thermal Enthalpies -1613.252642 Eh
Sum of electronic and thermal Free Energies -1613.342363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9580 -3.3638 -1.7744 4.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4181 -175.4274 -162.0479 1.5266 -3.5172 -0.3983

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