GENERAL INFO

Title: 000290365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClN2O
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: -1189.79672891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6860 2.3150 -1.5621 5.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1407 -113.9665 -110.3469 -10.2915 -2.0643 -2.0988

JOB |

Energies

Energy Value Units
SCF Done: -1189.79670317 Eh
Zero-point correction 0.329108 Eh
Thermal correction to Energy 0.346340 Eh
Thermal correction to Enthalpy 0.347284 Eh
Thermal correction to Gibbs Free Energy 0.282221 Eh
Sum of electronic and zero-point Energies -1189.467595 Eh
Sum of electronic and thermal Energies -1189.450363 Eh
Sum of electronic and thermal Enthalpies -1189.449419 Eh
Sum of electronic and thermal Free Energies -1189.514482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9978 1.8870 -1.1087 5.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6361 -111.3344 -111.0100 -6.8814 -4.7155 -2.6637

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