GENERAL INFO

Title: 000026165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -862.180942647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 0.0000 0.5445 1.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3720 -63.1222 -63.4828 0.0076 -8.4845 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -862.181010391 Eh
Zero-point correction 0.161302 Eh
Thermal correction to Energy 0.170217 Eh
Thermal correction to Enthalpy 0.171161 Eh
Thermal correction to Gibbs Free Energy 0.126545 Eh
Sum of electronic and zero-point Energies -862.019708 Eh
Sum of electronic and thermal Energies -862.010794 Eh
Sum of electronic and thermal Enthalpies -862.009850 Eh
Sum of electronic and thermal Free Energies -862.054465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1109 0.0002 0.4243 1.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8549 -63.1212 -61.8950 -0.0006 -5.4348 0.0001

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