GENERAL INFO

Title: 000237366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18ClN
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: -1096.23237953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0279 2.2238 -0.3861 5.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4373 -107.9808 -104.5296 -2.5733 1.1764 -4.0222

JOB |

Energies

Energy Value Units
SCF Done: -1096.23229850 Eh
Zero-point correction 0.287630 Eh
Thermal correction to Energy 0.304644 Eh
Thermal correction to Enthalpy 0.305588 Eh
Thermal correction to Gibbs Free Energy 0.242364 Eh
Sum of electronic and zero-point Energies -1095.944668 Eh
Sum of electronic and thermal Energies -1095.927654 Eh
Sum of electronic and thermal Enthalpies -1095.926710 Eh
Sum of electronic and thermal Free Energies -1095.989934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1357 1.9888 0.2150 5.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9269 -106.1238 -106.8640 -3.8097 0.8742 -4.4312

Report data Creative Commons License
This HTML file Creative Commons License