GENERAL INFO

Title: 000264364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23ClN2O3
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: -1303.29543432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3250 -0.6359 0.5241 2.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0160 -111.2374 -129.4390 2.2241 7.2799 -0.8953

JOB |

Energies

Energy Value Units
SCF Done: -1303.29540957 Eh
Zero-point correction 0.353206 Eh
Thermal correction to Energy 0.374730 Eh
Thermal correction to Enthalpy 0.375674 Eh
Thermal correction to Gibbs Free Energy 0.300282 Eh
Sum of electronic and zero-point Energies -1302.942203 Eh
Sum of electronic and thermal Energies -1302.920680 Eh
Sum of electronic and thermal Enthalpies -1302.919736 Eh
Sum of electronic and thermal Free Energies -1302.995128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1498 -0.8816 -0.8288 2.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8883 -112.1908 -127.4178 -3.4909 8.3645 2.3312

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