GENERAL INFO

Title: 000164532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 1 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: -939.419158676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7408 -0.1677 -1.0833 2.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7686 -72.0657 -81.4928 -2.3817 -1.1403 0.6513

JOB |

Energies

Energy Value Units
SCF Done: -939.419155968 Eh
Zero-point correction 0.192069 Eh
Thermal correction to Energy 0.204578 Eh
Thermal correction to Enthalpy 0.205522 Eh
Thermal correction to Gibbs Free Energy 0.151846 Eh
Sum of electronic and zero-point Energies -939.227087 Eh
Sum of electronic and thermal Energies -939.214578 Eh
Sum of electronic and thermal Enthalpies -939.213634 Eh
Sum of electronic and thermal Free Energies -939.267310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7724 0.4171 0.9578 2.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8290 -72.2365 -81.1940 2.5802 1.1734 -1.5456

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