GENERAL INFO

Title: 000212262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2O2
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: -1723.10733947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4536 4.8509 -0.7475 4.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7770 -138.4201 -136.2152 20.7579 -16.0137 2.4815

JOB |

Energies

Energy Value Units
SCF Done: -1723.10732210 Eh
Zero-point correction 0.294791 Eh
Thermal correction to Energy 0.317667 Eh
Thermal correction to Enthalpy 0.318611 Eh
Thermal correction to Gibbs Free Energy 0.237072 Eh
Sum of electronic and zero-point Energies -1722.812532 Eh
Sum of electronic and thermal Energies -1722.789655 Eh
Sum of electronic and thermal Enthalpies -1722.788711 Eh
Sum of electronic and thermal Free Energies -1722.870250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 -4.8566 -0.6466 4.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4321 -139.1404 -136.6203 21.8074 15.3160 -3.3394

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