GENERAL INFO

Title: 000010391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -977.551784850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3596 -1.1105 2.6211 4.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7152 -77.4186 -90.6905 -4.3475 -1.2760 -2.7378

JOB |

Energies

Energy Value Units
SCF Done: -977.551766429 Eh
Zero-point correction 0.200119 Eh
Thermal correction to Energy 0.213099 Eh
Thermal correction to Enthalpy 0.214043 Eh
Thermal correction to Gibbs Free Energy 0.156333 Eh
Sum of electronic and zero-point Energies -977.351647 Eh
Sum of electronic and thermal Energies -977.338667 Eh
Sum of electronic and thermal Enthalpies -977.337723 Eh
Sum of electronic and thermal Free Energies -977.395433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4553 0.0017 -2.7300 4.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4963 -80.7197 -87.3829 3.7424 -1.7590 6.6945

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