GENERAL INFO

Title: 000264645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO
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: -977.563896834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8252 0.1680 -1.4513 1.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2744 -86.5838 -86.6274 -0.1535 1.6745 -0.7588

JOB |

Energies

Energy Value Units
SCF Done: -977.563902704 Eh
Zero-point correction 0.198425 Eh
Thermal correction to Energy 0.210898 Eh
Thermal correction to Enthalpy 0.211842 Eh
Thermal correction to Gibbs Free Energy 0.158258 Eh
Sum of electronic and zero-point Energies -977.365478 Eh
Sum of electronic and thermal Energies -977.353005 Eh
Sum of electronic and thermal Enthalpies -977.352061 Eh
Sum of electronic and thermal Free Energies -977.405645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8224 -1.2471 0.7641 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3593 -85.9053 -86.6188 3.2992 1.1122 0.1283

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