GENERAL INFO

Title: 000104799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 Cl 1 N 3 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: -1694.73084339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7483 0.2224 0.5848 3.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3377 -113.9632 -146.8952 2.9837 8.0937 4.2511

JOB |

Energies

Energy Value Units
SCF Done: -1694.73071123 Eh
Zero-point correction 0.294315 Eh
Thermal correction to Energy 0.318724 Eh
Thermal correction to Enthalpy 0.319668 Eh
Thermal correction to Gibbs Free Energy 0.234219 Eh
Sum of electronic and zero-point Energies -1694.436397 Eh
Sum of electronic and thermal Energies -1694.411987 Eh
Sum of electronic and thermal Enthalpies -1694.411043 Eh
Sum of electronic and thermal Free Energies -1694.496492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7449 0.3093 -0.5656 3.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2018 -116.7634 -144.4359 -6.6281 5.6357 9.5034

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