GENERAL INFO

Title: 000075794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 1 O 5 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: -1925.56045207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5523 -4.1289 -0.0500 6.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3519 -149.7386 -167.6646 15.8586 7.9978 -2.7779

JOB |

Energies

Energy Value Units
SCF Done: -1925.56039569 Eh
Zero-point correction 0.293915 Eh
Thermal correction to Energy 0.318517 Eh
Thermal correction to Enthalpy 0.319461 Eh
Thermal correction to Gibbs Free Energy 0.237727 Eh
Sum of electronic and zero-point Energies -1925.266481 Eh
Sum of electronic and thermal Energies -1925.241879 Eh
Sum of electronic and thermal Enthalpies -1925.240934 Eh
Sum of electronic and thermal Free Energies -1925.322669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7703 3.7931 0.4432 6.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4893 -150.5648 -166.7274 15.7738 -6.6129 4.4576

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