GENERAL INFO

Title: 000169658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Cl 1 N 2 O 1
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: -1073.18530784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7967 -0.6757 0.2900 3.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4726 -105.0355 -94.1089 19.3643 -7.5295 2.0632

JOB |

Energies

Energy Value Units
SCF Done: -1073.18530286 Eh
Zero-point correction 0.264307 Eh
Thermal correction to Energy 0.281380 Eh
Thermal correction to Enthalpy 0.282324 Eh
Thermal correction to Gibbs Free Energy 0.215462 Eh
Sum of electronic and zero-point Energies -1072.920996 Eh
Sum of electronic and thermal Energies -1072.903923 Eh
Sum of electronic and thermal Enthalpies -1072.902978 Eh
Sum of electronic and thermal Free Energies -1072.969841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7758 0.7637 0.3393 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4931 -106.4424 -94.2171 20.9641 6.2002 -1.9188

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