GENERAL INFO

Title: 000152718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 N 2 O 6
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: -1600.09271423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4644 -3.4380 -0.7954 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4569 -153.5913 -151.8880 -25.9802 -15.1113 -10.2065

JOB |

Energies

Energy Value Units
SCF Done: -1600.09265830 Eh
Zero-point correction 0.286668 Eh
Thermal correction to Energy 0.310250 Eh
Thermal correction to Enthalpy 0.311195 Eh
Thermal correction to Gibbs Free Energy 0.229253 Eh
Sum of electronic and zero-point Energies -1599.805990 Eh
Sum of electronic and thermal Energies -1599.782408 Eh
Sum of electronic and thermal Enthalpies -1599.781464 Eh
Sum of electronic and thermal Free Energies -1599.863405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3310 3.0033 1.8815 3.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5250 -147.9129 -158.6055 18.3679 21.8443 -9.1057

Report data Creative Commons License
This HTML file Creative Commons License