GENERAL INFO

Title: 000170783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 6 O 8 P 1
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: -2505.84014522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3790 -8.4113 8.1612 17.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5673 -303.0814 -221.5903 18.3517 0.1277 13.5341

JOB |

Energies

Energy Value Units
SCF Done: -2505.83999567 Eh
Zero-point correction 0.445773 Eh
Thermal correction to Energy 0.480206 Eh
Thermal correction to Enthalpy 0.481150 Eh
Thermal correction to Gibbs Free Energy 0.375232 Eh
Sum of electronic and zero-point Energies -2505.394223 Eh
Sum of electronic and thermal Energies -2505.359790 Eh
Sum of electronic and thermal Enthalpies -2505.358846 Eh
Sum of electronic and thermal Free Energies -2505.464764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7313 -9.1129 -8.3619 17.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0766 -308.0128 -216.2062 -18.1508 5.1596 -8.0554

Report data Creative Commons License
This HTML file Creative Commons License