GENERAL INFO

Title: 000294223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN2O
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: -1227.92628300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9315 2.1027 0.0760 2.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5045 -120.0712 -123.8842 -4.2945 3.2456 4.0446

JOB |

Energies

Energy Value Units
SCF Done: -1227.92632005 Eh
Zero-point correction 0.335180 Eh
Thermal correction to Energy 0.354917 Eh
Thermal correction to Enthalpy 0.355861 Eh
Thermal correction to Gibbs Free Energy 0.285079 Eh
Sum of electronic and zero-point Energies -1227.591141 Eh
Sum of electronic and thermal Energies -1227.571403 Eh
Sum of electronic and thermal Enthalpies -1227.570459 Eh
Sum of electronic and thermal Free Energies -1227.641242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6808 2.1910 -0.1695 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1670 -119.7092 -123.4044 6.2801 3.5464 -3.7759

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