GENERAL INFO

Title: 000271545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171966
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: -1201.81785316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8521 -0.3202 -1.5091 1.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0597 -98.1371 -99.2672 -13.6539 -1.6929 -2.5897

JOB |

Energies

Energy Value Units
SCF Done: -1201.81781351 Eh
Zero-point correction 0.188565 Eh
Thermal correction to Energy 0.204071 Eh
Thermal correction to Enthalpy 0.205015 Eh
Thermal correction to Gibbs Free Energy 0.143835 Eh
Sum of electronic and zero-point Energies -1201.629249 Eh
Sum of electronic and thermal Energies -1201.613742 Eh
Sum of electronic and thermal Enthalpies -1201.612798 Eh
Sum of electronic and thermal Free Energies -1201.673978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1521 0.4225 -1.2650 1.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4851 -95.3178 -104.1806 -10.4087 -5.5306 -3.4852

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