GENERAL INFO

Title: 000211274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31ClN2O2
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: -1461.16020383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0348 1.3664 3.5851 3.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7021 -147.9407 -164.6685 -5.4960 -6.7412 3.5788

JOB |

Energies

Energy Value Units
SCF Done: -1461.16002927 Eh
Zero-point correction 0.472454 Eh
Thermal correction to Energy 0.498428 Eh
Thermal correction to Enthalpy 0.499372 Eh
Thermal correction to Gibbs Free Energy 0.411121 Eh
Sum of electronic and zero-point Energies -1460.687575 Eh
Sum of electronic and thermal Energies -1460.661601 Eh
Sum of electronic and thermal Enthalpies -1460.660657 Eh
Sum of electronic and thermal Free Energies -1460.748908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1446 -0.0743 -3.8049 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2484 -151.5401 -159.4042 2.9976 7.6263 8.9442

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