GENERAL INFO

Title: 000059591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 2 N 2 O 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: -1379.23294355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3816 4.1667 -3.1525 5.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8372 -86.7272 -87.1180 -16.4985 7.6664 -0.9971

JOB |

Energies

Energy Value Units
SCF Done: -1379.23291138 Eh
Zero-point correction 0.210776 Eh
Thermal correction to Energy 0.225666 Eh
Thermal correction to Enthalpy 0.226610 Eh
Thermal correction to Gibbs Free Energy 0.166094 Eh
Sum of electronic and zero-point Energies -1379.022135 Eh
Sum of electronic and thermal Energies -1379.007246 Eh
Sum of electronic and thermal Enthalpies -1379.006301 Eh
Sum of electronic and thermal Free Energies -1379.066817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6497 4.8596 -2.5751 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8840 -72.0544 -86.8325 6.2043 2.5102 -5.4685

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