GENERAL INFO

Title: 000225834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134335
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: -977.554175013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6677 -2.0661 0.5643 2.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3229 -81.2268 -87.1307 13.0444 -4.1387 -1.0895

JOB |

Energies

Energy Value Units
SCF Done: -977.554125654 Eh
Zero-point correction 0.198450 Eh
Thermal correction to Energy 0.211687 Eh
Thermal correction to Enthalpy 0.212632 Eh
Thermal correction to Gibbs Free Energy 0.155738 Eh
Sum of electronic and zero-point Energies -977.355676 Eh
Sum of electronic and thermal Energies -977.342438 Eh
Sum of electronic and thermal Enthalpies -977.341494 Eh
Sum of electronic and thermal Free Energies -977.398388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5203 -2.2491 -0.0117 2.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4593 -80.0350 -87.2106 -13.5751 -0.0574 0.0519

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