GENERAL INFO

Title: 000231817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO3
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: -1587.21375208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7802 -5.6667 2.2278 6.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9026 -101.4162 -111.6374 13.1352 12.7307 3.2003

JOB |

Energies

Energy Value Units
SCF Done: -1587.21378539 Eh
Zero-point correction 0.198233 Eh
Thermal correction to Energy 0.214558 Eh
Thermal correction to Enthalpy 0.215502 Eh
Thermal correction to Gibbs Free Energy 0.151322 Eh
Sum of electronic and zero-point Energies -1587.015552 Eh
Sum of electronic and thermal Energies -1586.999228 Eh
Sum of electronic and thermal Enthalpies -1586.998284 Eh
Sum of electronic and thermal Free Energies -1587.062463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6026 5.8176 -1.8648 6.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8799 -98.8743 -109.9832 -13.2325 -13.5541 1.6619

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