GENERAL INFO

Title: 000225461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO
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: -1094.11523858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7895 3.0971 -0.2708 4.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3919 -106.6637 -102.2198 -4.7971 1.9918 -4.7614

JOB |

Energies

Energy Value Units
SCF Done: -1094.11531381 Eh
Zero-point correction 0.263648 Eh
Thermal correction to Energy 0.278421 Eh
Thermal correction to Enthalpy 0.279365 Eh
Thermal correction to Gibbs Free Energy 0.220133 Eh
Sum of electronic and zero-point Energies -1093.851665 Eh
Sum of electronic and thermal Energies -1093.836893 Eh
Sum of electronic and thermal Enthalpies -1093.835949 Eh
Sum of electronic and thermal Free Energies -1093.895180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6377 -3.2351 0.1571 4.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4260 -105.5727 -103.5248 -5.8065 -1.2321 5.3594

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