GENERAL INFO

Title: 000209799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 N 1 O 4 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: -2275.25354544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3787 1.6560 0.3528 1.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3605 -177.9661 -171.0900 7.7710 -3.2864 4.2130

JOB |

Energies

Energy Value Units
SCF Done: -2275.25354069 Eh
Zero-point correction 0.341824 Eh
Thermal correction to Energy 0.368469 Eh
Thermal correction to Enthalpy 0.369414 Eh
Thermal correction to Gibbs Free Energy 0.278109 Eh
Sum of electronic and zero-point Energies -2274.911716 Eh
Sum of electronic and thermal Energies -2274.885071 Eh
Sum of electronic and thermal Enthalpies -2274.884127 Eh
Sum of electronic and thermal Free Energies -2274.975432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7280 -1.5643 0.1711 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0821 -176.5082 -170.9950 -4.9013 6.2221 5.3608

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