GENERAL INFO

Title: 000015134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 4 N 2 O 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: -2568.19613876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 6.9098 0.0506 6.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3531 -150.6335 -149.4940 -0.1385 40.5049 -0.1655

JOB |

Energies

Energy Value Units
SCF Done: -2568.19612852 Eh
Zero-point correction 0.313570 Eh
Thermal correction to Energy 0.338234 Eh
Thermal correction to Enthalpy 0.339178 Eh
Thermal correction to Gibbs Free Energy 0.247057 Eh
Sum of electronic and zero-point Energies -2567.882558 Eh
Sum of electronic and thermal Energies -2567.857895 Eh
Sum of electronic and thermal Enthalpies -2567.856951 Eh
Sum of electronic and thermal Free Energies -2567.949072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 6.9100 -0.0045 6.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2441 -144.8323 -150.6022 -0.0168 41.2356 -0.0088

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