GENERAL INFO

Title: 000108705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 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: -1468.15903822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2949 -1.9453 1.7755 2.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4248 -170.1186 -166.0423 -2.9325 -3.5909 2.5807

JOB |

Energies

Energy Value Units
SCF Done: -1468.15898837 Eh
Zero-point correction 0.506968 Eh
Thermal correction to Energy 0.534074 Eh
Thermal correction to Enthalpy 0.535018 Eh
Thermal correction to Gibbs Free Energy 0.445262 Eh
Sum of electronic and zero-point Energies -1467.652021 Eh
Sum of electronic and thermal Energies -1467.624914 Eh
Sum of electronic and thermal Enthalpies -1467.623970 Eh
Sum of electronic and thermal Free Energies -1467.713726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2191 2.1405 1.5480 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4204 -170.7089 -165.1735 -2.1688 3.9337 -1.7576

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