GENERAL INFO

Title: 000173427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1575.64934854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1151 1.6830 3.4375 4.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7486 -155.1538 -174.5548 5.4576 2.2438 -0.3586

JOB |

Energies

Energy Value Units
SCF Done: -1575.64932653 Eh
Zero-point correction 0.422420 Eh
Thermal correction to Energy 0.448324 Eh
Thermal correction to Enthalpy 0.449268 Eh
Thermal correction to Gibbs Free Energy 0.361890 Eh
Sum of electronic and zero-point Energies -1575.226907 Eh
Sum of electronic and thermal Energies -1575.201002 Eh
Sum of electronic and thermal Enthalpies -1575.200058 Eh
Sum of electronic and thermal Free Energies -1575.287437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9199 2.2965 -3.2499 4.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5189 -155.1968 -174.8671 -5.0457 1.9295 3.0971

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