GENERAL INFO

Title: 000192133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1535.35242817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2070 -0.8805 1.4196 2.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4387 -145.8279 -149.1868 -2.9470 -11.8848 9.6181

JOB |

Energies

Energy Value Units
SCF Done: -1535.35241844 Eh
Zero-point correction 0.386221 Eh
Thermal correction to Energy 0.410589 Eh
Thermal correction to Enthalpy 0.411533 Eh
Thermal correction to Gibbs Free Energy 0.327305 Eh
Sum of electronic and zero-point Energies -1534.966198 Eh
Sum of electronic and thermal Energies -1534.941829 Eh
Sum of electronic and thermal Enthalpies -1534.940885 Eh
Sum of electronic and thermal Free Energies -1535.025113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7194 -0.2110 -2.1590 2.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0765 -148.1952 -157.0145 -6.5734 10.7657 -2.0468

Report data Creative Commons License
This HTML file Creative Commons License