GENERAL INFO

Title: 000245898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2
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: -1052.71127613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7834 -2.5622 -0.6985 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9334 -100.8078 -91.2794 -6.6193 -3.7017 0.1180

JOB |

Energies

Energy Value Units
SCF Done: -1052.71125821 Eh
Zero-point correction 0.202763 Eh
Thermal correction to Energy 0.215750 Eh
Thermal correction to Enthalpy 0.216694 Eh
Thermal correction to Gibbs Free Energy 0.162381 Eh
Sum of electronic and zero-point Energies -1052.508495 Eh
Sum of electronic and thermal Energies -1052.495508 Eh
Sum of electronic and thermal Enthalpies -1052.494564 Eh
Sum of electronic and thermal Free Energies -1052.548877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2801 -3.0624 -0.4691 3.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2841 -99.2013 -91.3887 -10.3483 -2.8176 1.3986

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