GENERAL INFO

Title: 000180985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 O 4
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: -1725.64321944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3868 0.3938 -0.0191 0.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4766 -152.6784 -192.5112 18.7628 0.3101 2.1373

JOB |

Energies

Energy Value Units
SCF Done: -1725.64319953 Eh
Zero-point correction 0.413422 Eh
Thermal correction to Energy 0.441147 Eh
Thermal correction to Enthalpy 0.442091 Eh
Thermal correction to Gibbs Free Energy 0.351147 Eh
Sum of electronic and zero-point Energies -1725.229777 Eh
Sum of electronic and thermal Energies -1725.202052 Eh
Sum of electronic and thermal Enthalpies -1725.201108 Eh
Sum of electronic and thermal Free Energies -1725.292053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4478 -0.3218 -0.0276 0.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4863 -159.7916 -192.3428 20.7874 -0.0538 -2.4183

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