GENERAL INFO

Title: 000135009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1544.91377579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 1.2517 -1.8022 2.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5078 -107.0693 -112.3120 -21.6234 -11.0661 -6.7108

JOB |

Energies

Energy Value Units
SCF Done: -1544.91385133 Eh
Zero-point correction 0.232099 Eh
Thermal correction to Energy 0.253474 Eh
Thermal correction to Enthalpy 0.254418 Eh
Thermal correction to Gibbs Free Energy 0.179371 Eh
Sum of electronic and zero-point Energies -1544.681752 Eh
Sum of electronic and thermal Energies -1544.660377 Eh
Sum of electronic and thermal Enthalpies -1544.659433 Eh
Sum of electronic and thermal Free Energies -1544.734480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5260 2.1238 -0.5920 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4336 -103.6408 -117.7781 -9.7422 -21.6068 1.3424

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