GENERAL INFO

Title: 000053194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 N 1 O 2
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: -1513.21554915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3498 5.3519 -3.2499 7.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7731 -105.0970 -100.3416 5.2722 -4.9637 2.1721

JOB |

Energies

Energy Value Units
SCF Done: -1513.21552496 Eh
Zero-point correction 0.214531 Eh
Thermal correction to Energy 0.230750 Eh
Thermal correction to Enthalpy 0.231694 Eh
Thermal correction to Gibbs Free Energy 0.167860 Eh
Sum of electronic and zero-point Energies -1513.000994 Eh
Sum of electronic and thermal Energies -1512.984775 Eh
Sum of electronic and thermal Enthalpies -1512.983831 Eh
Sum of electronic and thermal Free Energies -1513.047665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7050 -4.9516 -3.4902 7.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7659 -100.7157 -100.6407 2.9540 5.8911 -0.0159

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