GENERAL INFO

Title: 000152715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 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: -1737.45182828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0268 -0.3425 6.2870 6.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5576 -165.0264 -176.6005 0.5953 -17.0799 -18.1509

JOB |

Energies

Energy Value Units
SCF Done: -1737.45184981 Eh
Zero-point correction 0.343347 Eh
Thermal correction to Energy 0.369616 Eh
Thermal correction to Enthalpy 0.370561 Eh
Thermal correction to Gibbs Free Energy 0.282624 Eh
Sum of electronic and zero-point Energies -1737.108503 Eh
Sum of electronic and thermal Energies -1737.082233 Eh
Sum of electronic and thermal Enthalpies -1737.081289 Eh
Sum of electronic and thermal Free Energies -1737.169225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9973 -0.4153 6.2872 6.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8951 -164.7413 -178.9709 0.5722 -15.6047 -18.7523

Report data Creative Commons License
This HTML file Creative Commons License