GENERAL INFO

Title: 000178995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1874.14058258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0814 1.8618 0.2178 3.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0732 -140.3367 -154.1364 -15.3417 -7.2677 5.4787

JOB |

Energies

Energy Value Units
SCF Done: -1874.14043795 Eh
Zero-point correction 0.298760 Eh
Thermal correction to Energy 0.319922 Eh
Thermal correction to Enthalpy 0.320866 Eh
Thermal correction to Gibbs Free Energy 0.247832 Eh
Sum of electronic and zero-point Energies -1873.841678 Eh
Sum of electronic and thermal Energies -1873.820516 Eh
Sum of electronic and thermal Enthalpies -1873.819572 Eh
Sum of electronic and thermal Free Energies -1873.892606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8235 2.1604 0.6077 3.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3829 -141.7845 -156.5262 -15.7263 -4.3518 1.7210

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