GENERAL INFO

Title: 000113935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 O 8
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: -1644.46102211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1659 2.1496 0.4605 2.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3594 -158.7974 -151.2653 7.0584 1.1251 4.1454

JOB |

Energies

Energy Value Units
SCF Done: -1644.46100068 Eh
Zero-point correction 0.351131 Eh
Thermal correction to Energy 0.376144 Eh
Thermal correction to Enthalpy 0.377088 Eh
Thermal correction to Gibbs Free Energy 0.293608 Eh
Sum of electronic and zero-point Energies -1644.109870 Eh
Sum of electronic and thermal Energies -1644.084857 Eh
Sum of electronic and thermal Enthalpies -1644.083913 Eh
Sum of electronic and thermal Free Energies -1644.167392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5726 -1.8272 -1.0941 2.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6795 -158.1724 -149.9650 -4.4453 -4.1253 1.8802

Report data Creative Commons License
This HTML file Creative Commons License