GENERAL INFO

Title: 000059373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 Cl 1 N 3 O 1
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: -1402.07152041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8418 -2.1319 -1.9732 4.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3671 -137.0377 -153.3561 -1.6169 -0.5332 6.5096

JOB |

Energies

Energy Value Units
SCF Done: -1402.07143066 Eh
Zero-point correction 0.450872 Eh
Thermal correction to Energy 0.477553 Eh
Thermal correction to Enthalpy 0.478497 Eh
Thermal correction to Gibbs Free Energy 0.390426 Eh
Sum of electronic and zero-point Energies -1401.620559 Eh
Sum of electronic and thermal Energies -1401.593878 Eh
Sum of electronic and thermal Enthalpies -1401.592934 Eh
Sum of electronic and thermal Free Energies -1401.681005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5069 2.5216 -1.9683 4.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8401 -136.0196 -154.7122 -0.2496 -1.4309 -4.8048

Report data Creative Commons License
This HTML file Creative Commons License