GENERAL INFO

Title: 000054033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 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: -1303.02324034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6059 2.3842 1.0282 3.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8305 -124.3756 -126.5605 4.2857 -5.7957 -1.8852

JOB |

Energies

Energy Value Units
SCF Done: -1303.02312660 Eh
Zero-point correction 0.338331 Eh
Thermal correction to Energy 0.357829 Eh
Thermal correction to Enthalpy 0.358773 Eh
Thermal correction to Gibbs Free Energy 0.287107 Eh
Sum of electronic and zero-point Energies -1302.684795 Eh
Sum of electronic and thermal Energies -1302.665298 Eh
Sum of electronic and thermal Enthalpies -1302.664354 Eh
Sum of electronic and thermal Free Energies -1302.736019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6753 1.6199 -1.9729 3.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3754 -122.0896 -127.7311 -6.6179 -3.6248 0.3843

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