GENERAL INFO

Title: 000187373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1537.80677289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3585 0.6023 3.0167 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8937 -141.4302 -165.1537 7.5597 4.1945 -0.9286

JOB |

Energies

Energy Value Units
SCF Done: -1537.80678643 Eh
Zero-point correction 0.431708 Eh
Thermal correction to Energy 0.457539 Eh
Thermal correction to Enthalpy 0.458483 Eh
Thermal correction to Gibbs Free Energy 0.376130 Eh
Sum of electronic and zero-point Energies -1537.375079 Eh
Sum of electronic and thermal Energies -1537.349247 Eh
Sum of electronic and thermal Enthalpies -1537.348303 Eh
Sum of electronic and thermal Free Energies -1537.430656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2963 1.0852 2.9072 3.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9128 -141.2037 -164.3173 7.3094 2.9306 -3.6467

Report data Creative Commons License
This HTML file Creative Commons License