GENERAL INFO

Title: 000038347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 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: -1946.32767292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8645 -2.6381 -1.7453 4.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6577 -131.6403 -116.1750 4.1518 -2.3798 -16.1283

JOB |

Energies

Energy Value Units
SCF Done: -1946.32772732 Eh
Zero-point correction 0.234967 Eh
Thermal correction to Energy 0.254374 Eh
Thermal correction to Enthalpy 0.255318 Eh
Thermal correction to Gibbs Free Energy 0.183957 Eh
Sum of electronic and zero-point Energies -1946.092760 Eh
Sum of electronic and thermal Energies -1946.073353 Eh
Sum of electronic and thermal Enthalpies -1946.072409 Eh
Sum of electronic and thermal Free Energies -1946.143770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4448 2.5186 0.0662 4.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6690 -140.1259 -105.7338 -4.1584 3.4210 0.5686

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