GENERAL INFO

Title: 000038407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24926
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: -1303.05460436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8260 -1.8305 -0.4328 2.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9544 -152.1012 -118.4548 -8.8259 -5.4270 -7.1191

JOB |

Energies

Energy Value Units
SCF Done: -1303.05465910 Eh
Zero-point correction 0.335740 Eh
Thermal correction to Energy 0.357943 Eh
Thermal correction to Enthalpy 0.358888 Eh
Thermal correction to Gibbs Free Energy 0.281684 Eh
Sum of electronic and zero-point Energies -1302.718919 Eh
Sum of electronic and thermal Energies -1302.696716 Eh
Sum of electronic and thermal Enthalpies -1302.695772 Eh
Sum of electronic and thermal Free Energies -1302.772975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4824 -2.1536 -0.1895 2.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7532 -148.2557 -118.5269 15.5776 -3.9042 2.8730

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