GENERAL INFO

Title: 000152390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 1 N 1 O 3 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: -1356.55275973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9351 -0.6679 1.8411 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1743 -85.8687 -104.5898 1.6312 -1.3111 -0.7488

JOB |

Energies

Energy Value Units
SCF Done: -1356.55279348 Eh
Zero-point correction 0.218954 Eh
Thermal correction to Energy 0.236757 Eh
Thermal correction to Enthalpy 0.237702 Eh
Thermal correction to Gibbs Free Energy 0.170285 Eh
Sum of electronic and zero-point Energies -1356.333839 Eh
Sum of electronic and thermal Energies -1356.316036 Eh
Sum of electronic and thermal Enthalpies -1356.315092 Eh
Sum of electronic and thermal Free Energies -1356.382509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3471 1.1730 -2.5952 4.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1849 -85.9554 -104.4058 -2.1155 4.9162 1.7332

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