GENERAL INFO

Title: 000170782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 6 O 7 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: -2430.70995475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1062 -2.1528 6.6326 8.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7733 -204.7946 -229.5690 -25.5951 -20.1800 -15.6636

JOB |

Energies

Energy Value Units
SCF Done: -2430.70992640 Eh
Zero-point correction 0.442841 Eh
Thermal correction to Energy 0.476228 Eh
Thermal correction to Enthalpy 0.477172 Eh
Thermal correction to Gibbs Free Energy 0.372427 Eh
Sum of electronic and zero-point Energies -2430.267086 Eh
Sum of electronic and thermal Energies -2430.233698 Eh
Sum of electronic and thermal Enthalpies -2430.232754 Eh
Sum of electronic and thermal Free Energies -2430.337499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5671 -4.2818 -5.9570 8.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3250 -194.2388 -235.0455 18.3502 -25.2940 5.9523

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