GENERAL INFO

Title: 000206735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN2O3
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: -1378.15103757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5179 8.4207 1.0072 8.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8138 -122.7862 -133.3537 22.2646 9.6022 3.1562

JOB |

Energies

Energy Value Units
SCF Done: -1378.15100617 Eh
Zero-point correction 0.341250 Eh
Thermal correction to Energy 0.363331 Eh
Thermal correction to Enthalpy 0.364275 Eh
Thermal correction to Gibbs Free Energy 0.286108 Eh
Sum of electronic and zero-point Energies -1377.809756 Eh
Sum of electronic and thermal Energies -1377.787676 Eh
Sum of electronic and thermal Enthalpies -1377.786731 Eh
Sum of electronic and thermal Free Energies -1377.864898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1570 8.4908 0.2746 8.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8625 -118.5320 -134.0538 -22.1198 6.1187 -2.1396

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