GENERAL INFO

Title: 000116258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 Cl 1 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: -1463.41984521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 -3.6573 0.3007 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0420 -158.6712 -166.1005 -0.0162 2.7471 8.5812

JOB |

Energies

Energy Value Units
SCF Done: -1463.41980238 Eh
Zero-point correction 0.416012 Eh
Thermal correction to Energy 0.441909 Eh
Thermal correction to Enthalpy 0.442853 Eh
Thermal correction to Gibbs Free Energy 0.357020 Eh
Sum of electronic and zero-point Energies -1463.003790 Eh
Sum of electronic and thermal Energies -1462.977893 Eh
Sum of electronic and thermal Enthalpies -1462.976949 Eh
Sum of electronic and thermal Free Energies -1463.062782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6325 -2.9063 0.2957 4.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9086 -159.9273 -163.5781 -2.4762 0.4229 -9.4213

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