GENERAL INFO

Title: 000184678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 O 7
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: -1722.74201051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4554 2.3557 0.6075 3.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4736 -186.5638 -167.8276 11.4143 -13.2151 -1.5648

JOB |

Energies

Energy Value Units
SCF Done: -1722.74194098 Eh
Zero-point correction 0.390660 Eh
Thermal correction to Energy 0.417688 Eh
Thermal correction to Enthalpy 0.418632 Eh
Thermal correction to Gibbs Free Energy 0.331020 Eh
Sum of electronic and zero-point Energies -1722.351281 Eh
Sum of electronic and thermal Energies -1722.324253 Eh
Sum of electronic and thermal Enthalpies -1722.323309 Eh
Sum of electronic and thermal Free Energies -1722.410921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4022 -2.3819 0.7075 3.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5672 -187.1900 -168.8088 10.6091 12.1660 2.1927

Report data Creative Commons License
This HTML file Creative Commons License