GENERAL INFO

Title: 000121493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 O 2
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: -1248.84609913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1500 -2.9685 1.8231 3.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6685 -133.3145 -118.2468 -7.5867 -4.6897 -0.7443

JOB |

Energies

Energy Value Units
SCF Done: -1248.84610589 Eh
Zero-point correction 0.341456 Eh
Thermal correction to Energy 0.361936 Eh
Thermal correction to Enthalpy 0.362881 Eh
Thermal correction to Gibbs Free Energy 0.289619 Eh
Sum of electronic and zero-point Energies -1248.504650 Eh
Sum of electronic and thermal Energies -1248.484169 Eh
Sum of electronic and thermal Enthalpies -1248.483225 Eh
Sum of electronic and thermal Free Energies -1248.556487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8569 -2.8402 1.8334 3.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6437 -135.2031 -115.8560 -5.0341 -5.0323 -0.1835

Report data Creative Commons License
This HTML file Creative Commons License