GENERAL INFO

Title: 000233850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO
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: -1209.41804393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9642 2.4342 2.2423 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7949 -116.3208 -119.6680 4.9821 -6.4579 -0.7559

JOB |

Energies

Energy Value Units
SCF Done: -1209.41805771 Eh
Zero-point correction 0.298926 Eh
Thermal correction to Energy 0.317852 Eh
Thermal correction to Enthalpy 0.318796 Eh
Thermal correction to Gibbs Free Energy 0.249407 Eh
Sum of electronic and zero-point Energies -1209.119132 Eh
Sum of electronic and thermal Energies -1209.100206 Eh
Sum of electronic and thermal Enthalpies -1209.099262 Eh
Sum of electronic and thermal Free Energies -1209.168651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 2.0152 2.4708 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6492 -114.5946 -120.2241 6.6532 -5.4973 -0.2612

Report data Creative Commons License
This HTML file Creative Commons License