GENERAL INFO

Title: 000116438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 1 O 6 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: -1772.32918842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5515 0.7309 3.0179 3.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1368 -133.8737 -147.9545 -12.6487 -4.6431 13.0223

JOB |

Energies

Energy Value Units
SCF Done: -1772.32917192 Eh
Zero-point correction 0.263030 Eh
Thermal correction to Energy 0.285741 Eh
Thermal correction to Enthalpy 0.286686 Eh
Thermal correction to Gibbs Free Energy 0.205963 Eh
Sum of electronic and zero-point Energies -1772.066142 Eh
Sum of electronic and thermal Energies -1772.043430 Eh
Sum of electronic and thermal Enthalpies -1772.042486 Eh
Sum of electronic and thermal Free Energies -1772.123209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8080 -0.2856 -3.0353 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6655 -141.1573 -145.7878 8.0789 7.5149 11.4792

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