GENERAL INFO

Title: 000200121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1653.15627324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6342 -2.8095 1.8458 4.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7927 -169.8333 -174.4685 4.4736 33.5130 -1.0944

JOB |

Energies

Energy Value Units
SCF Done: -1653.15604150 Eh
Zero-point correction 0.469924 Eh
Thermal correction to Energy 0.497641 Eh
Thermal correction to Enthalpy 0.498585 Eh
Thermal correction to Gibbs Free Energy 0.412682 Eh
Sum of electronic and zero-point Energies -1652.686117 Eh
Sum of electronic and thermal Energies -1652.658400 Eh
Sum of electronic and thermal Enthalpies -1652.657456 Eh
Sum of electronic and thermal Free Energies -1652.743360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9113 -2.5537 -1.8029 4.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1786 -170.6059 -172.3174 -11.4555 30.8394 3.7113

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