GENERAL INFO

Title: 000272289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO
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: -1016.69716234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8533 -1.5674 -0.4132 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1705 -96.7978 -88.3921 5.9518 -8.7341 -1.4520

JOB |

Energies

Energy Value Units
SCF Done: -1016.69717708 Eh
Zero-point correction 0.223272 Eh
Thermal correction to Energy 0.237744 Eh
Thermal correction to Enthalpy 0.238688 Eh
Thermal correction to Gibbs Free Energy 0.181209 Eh
Sum of electronic and zero-point Energies -1016.473905 Eh
Sum of electronic and thermal Energies -1016.459433 Eh
Sum of electronic and thermal Enthalpies -1016.458489 Eh
Sum of electronic and thermal Free Energies -1016.515968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8264 -0.6964 1.4973 2.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1941 -85.1963 -95.7594 -9.9104 2.2836 3.0283

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