GENERAL INFO

Title: 000193949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 4
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: -1149.74907693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8700 -1.7293 -0.2261 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9512 -128.6682 -149.5084 -3.8907 -2.4065 3.8521

JOB |

Energies

Energy Value Units
SCF Done: -1149.74903981 Eh
Zero-point correction 0.442515 Eh
Thermal correction to Energy 0.469437 Eh
Thermal correction to Enthalpy 0.470381 Eh
Thermal correction to Gibbs Free Energy 0.384263 Eh
Sum of electronic and zero-point Energies -1149.306525 Eh
Sum of electronic and thermal Energies -1149.279603 Eh
Sum of electronic and thermal Enthalpies -1149.278658 Eh
Sum of electronic and thermal Free Energies -1149.364777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4734 0.6083 -0.2165 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0084 -140.9941 -149.4768 -17.2029 4.4740 -2.2172

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