GENERAL INFO

Title: 000056309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 2 N 2 O 4
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: -1721.20424338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 4.9508 -0.0266 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6303 -120.8903 -127.2652 0.0462 9.8459 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1721.20421234 Eh
Zero-point correction 0.283406 Eh
Thermal correction to Energy 0.305092 Eh
Thermal correction to Enthalpy 0.306036 Eh
Thermal correction to Gibbs Free Energy 0.226511 Eh
Sum of electronic and zero-point Energies -1720.920807 Eh
Sum of electronic and thermal Energies -1720.899120 Eh
Sum of electronic and thermal Enthalpies -1720.898176 Eh
Sum of electronic and thermal Free Energies -1720.977701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 4.9510 0.0004 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7497 -119.2484 -126.1481 -0.0022 9.1720 -0.0239

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