GENERAL INFO

Title: 000128519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -2729.50099789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2471 4.4881 0.6804 4.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1828 -223.3202 -174.7728 -25.8466 0.4645 7.9768

JOB |

Energies

Energy Value Units
SCF Done: -2729.50097375 Eh
Zero-point correction 0.368253 Eh
Thermal correction to Energy 0.399273 Eh
Thermal correction to Enthalpy 0.400217 Eh
Thermal correction to Gibbs Free Energy 0.300647 Eh
Sum of electronic and zero-point Energies -2729.132721 Eh
Sum of electronic and thermal Energies -2729.101701 Eh
Sum of electronic and thermal Enthalpies -2729.100757 Eh
Sum of electronic and thermal Free Energies -2729.200326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 -4.4718 -0.8093 4.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7412 -221.4831 -174.5691 27.1111 0.3256 5.7907

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