GENERAL INFO

Title: 000108661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 1
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: -1032.78892574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0262 -1.7474 -0.2050 4.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1808 -86.7765 -90.5520 -3.1939 1.8336 4.1830

JOB |

Energies

Energy Value Units
SCF Done: -1032.78894247 Eh
Zero-point correction 0.217103 Eh
Thermal correction to Energy 0.230241 Eh
Thermal correction to Enthalpy 0.231186 Eh
Thermal correction to Gibbs Free Energy 0.177492 Eh
Sum of electronic and zero-point Energies -1032.571840 Eh
Sum of electronic and thermal Energies -1032.558701 Eh
Sum of electronic and thermal Enthalpies -1032.557757 Eh
Sum of electronic and thermal Free Energies -1032.611451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0009 -1.8022 0.2315 4.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9571 -84.0779 -92.3257 -3.7511 2.5928 2.6882

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