GENERAL INFO

Title: 000134048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Cl 1 N 2 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: -1486.94652702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8359 4.6202 2.1904 5.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9793 -110.5052 -99.2958 -5.2435 -2.2190 0.1049

JOB |

Energies

Energy Value Units
SCF Done: -1486.94645865 Eh
Zero-point correction 0.243413 Eh
Thermal correction to Energy 0.261829 Eh
Thermal correction to Enthalpy 0.262773 Eh
Thermal correction to Gibbs Free Energy 0.194566 Eh
Sum of electronic and zero-point Energies -1486.703045 Eh
Sum of electronic and thermal Energies -1486.684630 Eh
Sum of electronic and thermal Enthalpies -1486.683686 Eh
Sum of electronic and thermal Free Energies -1486.751893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7437 2.3482 -4.5985 5.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2425 -98.2563 -111.2021 1.2783 3.8846 -0.0741

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