GENERAL INFO

Title: 000049745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 N 2 O 5
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: -1943.63288180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0338 -10.3697 0.4027 10.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3901 -151.1345 -152.4688 -0.2308 -5.5245 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1943.63286801 Eh
Zero-point correction 0.221203 Eh
Thermal correction to Energy 0.242122 Eh
Thermal correction to Enthalpy 0.243066 Eh
Thermal correction to Gibbs Free Energy 0.165742 Eh
Sum of electronic and zero-point Energies -1943.411665 Eh
Sum of electronic and thermal Energies -1943.390746 Eh
Sum of electronic and thermal Enthalpies -1943.389802 Eh
Sum of electronic and thermal Free Energies -1943.467126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 10.3777 0.0052 10.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8225 -140.7565 -152.0361 -0.0121 5.9303 -0.0335

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