GENERAL INFO

Title: 000129445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 2 N 1 O 7 P 2
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: -2650.99421400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0774 0.5995 2.6572 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1339 -183.1829 -174.7192 11.2550 11.6289 -1.0506

JOB |

Energies

Energy Value Units
SCF Done: -2650.99408969 Eh
Zero-point correction 0.309602 Eh
Thermal correction to Energy 0.339111 Eh
Thermal correction to Enthalpy 0.340055 Eh
Thermal correction to Gibbs Free Energy 0.245482 Eh
Sum of electronic and zero-point Energies -2650.684487 Eh
Sum of electronic and thermal Energies -2650.654979 Eh
Sum of electronic and thermal Enthalpies -2650.654035 Eh
Sum of electronic and thermal Free Energies -2650.748608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2524 -1.3207 2.1382 4.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2608 -178.3673 -174.9175 3.0830 17.1611 -3.9636

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