GENERAL INFO

Title: 000107523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 O 2
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: -1425.54983505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3650 2.4418 -0.3090 5.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4278 -148.0857 -149.0923 -0.4864 -20.3864 -0.4392

JOB |

Energies

Energy Value Units
SCF Done: -1425.54971182 Eh
Zero-point correction 0.429553 Eh
Thermal correction to Energy 0.452638 Eh
Thermal correction to Enthalpy 0.453582 Eh
Thermal correction to Gibbs Free Energy 0.378203 Eh
Sum of electronic and zero-point Energies -1425.120159 Eh
Sum of electronic and thermal Energies -1425.097074 Eh
Sum of electronic and thermal Enthalpies -1425.096130 Eh
Sum of electronic and thermal Free Energies -1425.171508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4871 -2.1943 -0.4015 5.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7515 -147.6878 -149.0399 2.7555 20.3332 -0.5639

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