GENERAL INFO

Title: 000033987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 2 N 1 O 3
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: -1816.72333024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3395 -1.2015 0.0349 8.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3660 -144.0886 -140.3050 27.0020 -3.9224 1.8706

JOB |

Energies

Energy Value Units
SCF Done: -1816.72333426 Eh
Zero-point correction 0.254308 Eh
Thermal correction to Energy 0.274781 Eh
Thermal correction to Enthalpy 0.275725 Eh
Thermal correction to Gibbs Free Energy 0.200918 Eh
Sum of electronic and zero-point Energies -1816.469026 Eh
Sum of electronic and thermal Energies -1816.448554 Eh
Sum of electronic and thermal Enthalpies -1816.447610 Eh
Sum of electronic and thermal Free Energies -1816.522416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3024 1.4368 -0.0075 8.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5131 -141.2414 -142.7083 24.3842 13.6300 -3.0788

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