GENERAL INFO

Title: 000277317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173811
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: -977.554895025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0052 -1.8490 0.3529 2.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5278 -88.5358 -86.4426 -1.6227 2.6996 8.7776

JOB |

Energies

Energy Value Units
SCF Done: -977.554854079 Eh
Zero-point correction 0.200025 Eh
Thermal correction to Energy 0.211935 Eh
Thermal correction to Enthalpy 0.212879 Eh
Thermal correction to Gibbs Free Energy 0.159159 Eh
Sum of electronic and zero-point Energies -977.354829 Eh
Sum of electronic and thermal Energies -977.342919 Eh
Sum of electronic and thermal Enthalpies -977.341975 Eh
Sum of electronic and thermal Free Energies -977.395695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0591 -1.5771 0.9719 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7112 -96.6742 -79.6675 0.1885 0.8203 3.0697

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