GENERAL INFO

Title: 000208929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 1 N 1 O 3
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: -1439.40775300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3301 -1.1030 -1.4085 2.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0551 -141.1759 -164.5397 -14.3089 13.8964 10.4562

JOB |

Energies

Energy Value Units
SCF Done: -1439.40770847 Eh
Zero-point correction 0.384135 Eh
Thermal correction to Energy 0.408613 Eh
Thermal correction to Enthalpy 0.409557 Eh
Thermal correction to Gibbs Free Energy 0.326747 Eh
Sum of electronic and zero-point Energies -1439.023574 Eh
Sum of electronic and thermal Energies -1438.999095 Eh
Sum of electronic and thermal Enthalpies -1438.998151 Eh
Sum of electronic and thermal Free Energies -1439.080961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7379 0.1607 1.3869 2.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3773 -153.8230 -142.3368 24.6652 -1.6017 6.7938

Report data Creative Commons License
This HTML file Creative Commons License