GENERAL INFO

Title: 000234752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl2NO3
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: -1706.08160840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9681 -1.3779 1.8198 3.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5227 -127.9177 -141.8601 6.9777 4.3721 -17.2112

JOB |

Energies

Energy Value Units
SCF Done: -1706.08167838 Eh
Zero-point correction 0.302625 Eh
Thermal correction to Energy 0.324571 Eh
Thermal correction to Enthalpy 0.325515 Eh
Thermal correction to Gibbs Free Energy 0.249151 Eh
Sum of electronic and zero-point Energies -1705.779053 Eh
Sum of electronic and thermal Energies -1705.757108 Eh
Sum of electronic and thermal Enthalpies -1705.756164 Eh
Sum of electronic and thermal Free Energies -1705.832527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0739 -1.2541 1.7308 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3536 -151.1153 -116.6186 9.4866 3.7692 -6.5649

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