GENERAL INFO

Title: 000254310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N2O3
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: -1797.12368604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7217 1.0455 -0.4265 6.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3941 -147.7943 -131.7914 4.4150 2.0896 -12.6355

JOB |

Energies

Energy Value Units
SCF Done: -1797.12370145 Eh
Zero-point correction 0.283365 Eh
Thermal correction to Energy 0.303937 Eh
Thermal correction to Enthalpy 0.304881 Eh
Thermal correction to Gibbs Free Energy 0.229385 Eh
Sum of electronic and zero-point Energies -1796.840336 Eh
Sum of electronic and thermal Energies -1796.819765 Eh
Sum of electronic and thermal Enthalpies -1796.818820 Eh
Sum of electronic and thermal Free Energies -1796.894316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6735 -1.2448 -0.6117 6.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8435 -150.3831 -129.3418 6.3320 0.1817 10.6743

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