GENERAL INFO

Title: 000133751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 2 N 4 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: -2095.01114270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6812 1.3470 -3.1610 10.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7807 -140.0065 -143.0933 -3.8234 -7.8989 19.7815

JOB |

Energies

Energy Value Units
SCF Done: -2095.01116520 Eh
Zero-point correction 0.274724 Eh
Thermal correction to Energy 0.297022 Eh
Thermal correction to Enthalpy 0.297966 Eh
Thermal correction to Gibbs Free Energy 0.219720 Eh
Sum of electronic and zero-point Energies -2094.736442 Eh
Sum of electronic and thermal Energies -2094.714143 Eh
Sum of electronic and thermal Enthalpies -2094.713199 Eh
Sum of electronic and thermal Free Energies -2094.791445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9956 1.3796 1.9299 10.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3436 -151.6441 -130.5921 -4.2089 -10.9037 -16.8041

Report data Creative Commons License
This HTML file Creative Commons License