GENERAL INFO

Title: 000274488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18ClNO
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: -1019.16202440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9656 2.8524 1.7339 4.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9517 -96.4401 -89.1547 7.2064 -0.5585 -0.6428

JOB |

Energies

Energy Value Units
SCF Done: -1019.16197228 Eh
Zero-point correction 0.271739 Eh
Thermal correction to Energy 0.286587 Eh
Thermal correction to Enthalpy 0.287531 Eh
Thermal correction to Gibbs Free Energy 0.229100 Eh
Sum of electronic and zero-point Energies -1018.890234 Eh
Sum of electronic and thermal Energies -1018.875385 Eh
Sum of electronic and thermal Enthalpies -1018.874441 Eh
Sum of electronic and thermal Free Energies -1018.932872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9165 -3.1222 -1.2970 4.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6151 -96.6544 -89.0261 -7.6252 1.1015 0.3776

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