GENERAL INFO

Title: 000264363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163135
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: -1303.29573254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1578 2.6867 0.1127 2.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3517 -114.5626 -120.5920 -8.9284 1.8208 2.8861

JOB |

Energies

Energy Value Units
SCF Done: -1303.29561467 Eh
Zero-point correction 0.353289 Eh
Thermal correction to Energy 0.374731 Eh
Thermal correction to Enthalpy 0.375676 Eh
Thermal correction to Gibbs Free Energy 0.300070 Eh
Sum of electronic and zero-point Energies -1302.942325 Eh
Sum of electronic and thermal Energies -1302.920883 Eh
Sum of electronic and thermal Enthalpies -1302.919939 Eh
Sum of electronic and thermal Free Energies -1302.995545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2398 2.6292 -0.5353 2.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7897 -115.8221 -119.7256 9.6363 0.7777 -3.8271

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