GENERAL INFO

Title: 000244622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO4
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: -1201.69118242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0254 4.3225 0.0012 7.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9122 -104.3283 -98.3142 4.5433 0.0075 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -1201.69118412 Eh
Zero-point correction 0.186719 Eh
Thermal correction to Energy 0.200857 Eh
Thermal correction to Enthalpy 0.201802 Eh
Thermal correction to Gibbs Free Energy 0.144185 Eh
Sum of electronic and zero-point Energies -1201.504465 Eh
Sum of electronic and thermal Energies -1201.490327 Eh
Sum of electronic and thermal Enthalpies -1201.489383 Eh
Sum of electronic and thermal Free Energies -1201.546999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7742 -4.6527 -0.0005 7.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6628 -106.1295 -98.3141 -4.5916 -0.0076 0.0061

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