GENERAL INFO

Title: 000124143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 2 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: -1946.42621968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7197 0.0611 5.3858 5.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7562 -107.0340 -123.8784 -19.6503 0.8899 4.1259

JOB |

Energies

Energy Value Units
SCF Done: -1946.42612193 Eh
Zero-point correction 0.234926 Eh
Thermal correction to Energy 0.255086 Eh
Thermal correction to Enthalpy 0.256030 Eh
Thermal correction to Gibbs Free Energy 0.181296 Eh
Sum of electronic and zero-point Energies -1946.191196 Eh
Sum of electronic and thermal Energies -1946.171036 Eh
Sum of electronic and thermal Enthalpies -1946.170092 Eh
Sum of electronic and thermal Free Energies -1946.244826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0596 0.4800 -5.2436 5.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2404 -103.0637 -122.8412 13.6745 1.7197 5.1083

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