GENERAL INFO

Title: 000222750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClNO
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: -1327.16950346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7992 -1.8798 -0.2830 4.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3605 -145.7802 -136.5187 -7.8367 2.7314 0.1234

JOB |

Energies

Energy Value Units
SCF Done: -1327.16955881 Eh
Zero-point correction 0.383196 Eh
Thermal correction to Energy 0.406008 Eh
Thermal correction to Enthalpy 0.406953 Eh
Thermal correction to Gibbs Free Energy 0.326351 Eh
Sum of electronic and zero-point Energies -1326.786363 Eh
Sum of electronic and thermal Energies -1326.763550 Eh
Sum of electronic and thermal Enthalpies -1326.762606 Eh
Sum of electronic and thermal Free Energies -1326.843208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0264 1.3544 0.0045 4.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8931 -142.4170 -136.6428 7.8018 -5.4133 1.3804

Report data Creative Commons License
This HTML file Creative Commons License