GENERAL INFO

Title: 000269537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClNO
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: -1017.95431260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6807 0.2370 1.2897 2.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0366 -88.2281 -89.1663 -7.1553 4.6318 2.4987

JOB |

Energies

Energy Value Units
SCF Done: -1017.95426356 Eh
Zero-point correction 0.247581 Eh
Thermal correction to Energy 0.262860 Eh
Thermal correction to Enthalpy 0.263804 Eh
Thermal correction to Gibbs Free Energy 0.203656 Eh
Sum of electronic and zero-point Energies -1017.706682 Eh
Sum of electronic and thermal Energies -1017.691404 Eh
Sum of electronic and thermal Enthalpies -1017.690459 Eh
Sum of electronic and thermal Free Energies -1017.750607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6985 0.7869 1.0206 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3889 -86.1227 -91.1052 -3.3282 7.7484 0.9268

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