GENERAL INFO

Title: 000057275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1436.58373651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9003 -1.6999 -0.2226 7.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7266 -146.4141 -153.3121 1.7326 -18.1147 2.3570

JOB |

Energies

Energy Value Units
SCF Done: -1436.58368751 Eh
Zero-point correction 0.393954 Eh
Thermal correction to Energy 0.418457 Eh
Thermal correction to Enthalpy 0.419401 Eh
Thermal correction to Gibbs Free Energy 0.335860 Eh
Sum of electronic and zero-point Energies -1436.189733 Eh
Sum of electronic and thermal Energies -1436.165230 Eh
Sum of electronic and thermal Enthalpies -1436.164286 Eh
Sum of electronic and thermal Free Energies -1436.247827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1008 0.3267 0.1427 7.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9034 -152.3468 -146.2264 -13.8075 10.7176 3.0929

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