GENERAL INFO

Title: 000174813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 Cl 1 N 6 O 12 P 3
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: -3221.20029359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9943 3.7716 4.0860 6.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8758 -239.2607 -235.0589 4.5775 14.1363 21.2000

JOB |

Energies

Energy Value Units
SCF Done: -3221.20019313 Eh
Zero-point correction 0.397519 Eh
Thermal correction to Energy 0.436717 Eh
Thermal correction to Enthalpy 0.437662 Eh
Thermal correction to Gibbs Free Energy 0.321764 Eh
Sum of electronic and zero-point Energies -3220.802674 Eh
Sum of electronic and thermal Energies -3220.763476 Eh
Sum of electronic and thermal Enthalpies -3220.762531 Eh
Sum of electronic and thermal Free Energies -3220.878429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1903 2.5809 -4.7987 6.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7665 -222.6172 -242.3835 -20.5356 -4.0714 -18.6230

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