GENERAL INFO

Title: 000254023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Cl2N2O2
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: -1800.48295348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 4.1678 0.0003 4.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0326 -136.6825 -149.9066 -0.0245 -13.9186 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1800.48287711 Eh
Zero-point correction 0.335146 Eh
Thermal correction to Energy 0.355483 Eh
Thermal correction to Enthalpy 0.356427 Eh
Thermal correction to Gibbs Free Energy 0.285253 Eh
Sum of electronic and zero-point Energies -1800.147731 Eh
Sum of electronic and thermal Energies -1800.127394 Eh
Sum of electronic and thermal Enthalpies -1800.126450 Eh
Sum of electronic and thermal Free Energies -1800.197624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -4.1680 0.0029 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9826 -140.3413 -146.9583 -0.0143 13.3735 -0.0052

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