GENERAL INFO

Title: 000155441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 N 2 O 4
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: -1871.07106179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0919 -1.8631 -0.9279 2.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5163 -148.5611 -140.3353 -9.1349 -2.1070 -3.6709

JOB |

Energies

Energy Value Units
SCF Done: -1871.07106500 Eh
Zero-point correction 0.261057 Eh
Thermal correction to Energy 0.283193 Eh
Thermal correction to Enthalpy 0.284137 Eh
Thermal correction to Gibbs Free Energy 0.206630 Eh
Sum of electronic and zero-point Energies -1870.810008 Eh
Sum of electronic and thermal Energies -1870.787872 Eh
Sum of electronic and thermal Enthalpies -1870.786928 Eh
Sum of electronic and thermal Free Energies -1870.864435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0752 1.8066 1.0512 2.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9211 -148.6994 -140.7747 9.4619 2.6999 -4.2018

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