GENERAL INFO

Title: 000096226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 N 2 O 1
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: -1721.73031644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8413 -0.4860 -0.0008 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2751 -128.1371 -138.3475 3.9950 0.0124 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -1721.73033414 Eh
Zero-point correction 0.262452 Eh
Thermal correction to Energy 0.281561 Eh
Thermal correction to Enthalpy 0.282505 Eh
Thermal correction to Gibbs Free Energy 0.213127 Eh
Sum of electronic and zero-point Energies -1721.467882 Eh
Sum of electronic and thermal Energies -1721.448774 Eh
Sum of electronic and thermal Enthalpies -1721.447829 Eh
Sum of electronic and thermal Free Energies -1721.517208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8491 -0.4370 0.0010 2.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3107 -128.1894 -138.3473 4.4168 0.0087 0.0030

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