GENERAL INFO

Title: 000293544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O
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: -1149.41558705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4167 0.6834 -0.6439 1.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1047 -116.3841 -104.0711 -0.7206 1.7601 5.4360

JOB |

Energies

Energy Value Units
SCF Done: -1149.41553702 Eh
Zero-point correction 0.280570 Eh
Thermal correction to Energy 0.296884 Eh
Thermal correction to Enthalpy 0.297828 Eh
Thermal correction to Gibbs Free Energy 0.233627 Eh
Sum of electronic and zero-point Energies -1149.134967 Eh
Sum of electronic and thermal Energies -1149.118653 Eh
Sum of electronic and thermal Enthalpies -1149.117709 Eh
Sum of electronic and thermal Free Energies -1149.181910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2934 0.9992 -0.4666 1.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4158 -118.0968 -102.1397 -3.0684 1.8068 1.4301

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