GENERAL INFO

Title: 000243094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O
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: -1110.14990134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0993 -1.4834 -0.1783 1.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9953 -107.4976 -98.6706 11.5635 -4.3006 4.5012

JOB |

Energies

Energy Value Units
SCF Done: -1110.14999852 Eh
Zero-point correction 0.251543 Eh
Thermal correction to Energy 0.265802 Eh
Thermal correction to Enthalpy 0.266746 Eh
Thermal correction to Gibbs Free Energy 0.209915 Eh
Sum of electronic and zero-point Energies -1109.898456 Eh
Sum of electronic and thermal Energies -1109.884197 Eh
Sum of electronic and thermal Enthalpies -1109.883252 Eh
Sum of electronic and thermal Free Energies -1109.940084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3106 0.8844 -0.9707 1.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7836 -102.3785 -97.4486 12.9797 -2.7010 2.0971

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