GENERAL INFO

Title: 000058610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 2 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: -1802.84953975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2864 0.7183 -0.4453 1.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0286 -146.5676 -146.0904 -19.4632 10.1414 -11.3179

JOB |

Energies

Energy Value Units
SCF Done: -1802.84952235 Eh
Zero-point correction 0.377595 Eh
Thermal correction to Energy 0.402972 Eh
Thermal correction to Enthalpy 0.403916 Eh
Thermal correction to Gibbs Free Energy 0.315739 Eh
Sum of electronic and zero-point Energies -1802.471927 Eh
Sum of electronic and thermal Energies -1802.446551 Eh
Sum of electronic and thermal Enthalpies -1802.445607 Eh
Sum of electronic and thermal Free Energies -1802.533784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2279 0.8121 0.4476 1.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2613 -143.8607 -146.2532 17.3880 8.8517 12.1417

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