GENERAL INFO

Title: 000232160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl2N2O4
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: -1642.76395975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2968 -0.0027 0.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3478 -89.9465 -125.3247 -0.0678 8.8004 0.1427

JOB |

Energies

Energy Value Units
SCF Done: -1642.76393029 Eh
Zero-point correction 0.231492 Eh
Thermal correction to Energy 0.249402 Eh
Thermal correction to Enthalpy 0.250346 Eh
Thermal correction to Gibbs Free Energy 0.182179 Eh
Sum of electronic and zero-point Energies -1642.532439 Eh
Sum of electronic and thermal Energies -1642.514528 Eh
Sum of electronic and thermal Enthalpies -1642.513584 Eh
Sum of electronic and thermal Free Energies -1642.581751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.2970 -0.0016 0.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0541 -89.8835 -114.6195 0.0004 -11.0997 0.0069

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