GENERAL INFO

Title: 000036530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23794
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: -1303.03441992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5377 1.4226 0.0458 1.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3930 -124.8330 -130.2690 -0.0472 0.9454 1.0689

JOB |

Energies

Energy Value Units
SCF Done: -1303.03435102 Eh
Zero-point correction 0.338153 Eh
Thermal correction to Energy 0.358456 Eh
Thermal correction to Enthalpy 0.359400 Eh
Thermal correction to Gibbs Free Energy 0.287304 Eh
Sum of electronic and zero-point Energies -1302.696198 Eh
Sum of electronic and thermal Energies -1302.675895 Eh
Sum of electronic and thermal Enthalpies -1302.674951 Eh
Sum of electronic and thermal Free Energies -1302.747047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5985 -1.1375 -0.8138 1.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3248 -126.7813 -127.9067 -0.7840 -0.2289 3.0273

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