GENERAL INFO

Title: 000183478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: -1651.73563973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0786 0.5122 -1.4030 2.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3084 -168.5728 -172.2487 4.5793 -15.4007 -5.3120

JOB |

Energies

Energy Value Units
SCF Done: -1651.73558510 Eh
Zero-point correction 0.430788 Eh
Thermal correction to Energy 0.457494 Eh
Thermal correction to Enthalpy 0.458438 Eh
Thermal correction to Gibbs Free Energy 0.371363 Eh
Sum of electronic and zero-point Energies -1651.304797 Eh
Sum of electronic and thermal Energies -1651.278091 Eh
Sum of electronic and thermal Enthalpies -1651.277147 Eh
Sum of electronic and thermal Free Energies -1651.364223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4272 -0.6622 -0.4639 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5697 -160.3596 -173.6254 -1.4491 -3.2625 2.3920

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