GENERAL INFO

Title: 000194350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1147.35365970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8873 -2.5984 3.5285 5.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6695 -162.9712 -140.9181 27.4238 -11.8913 -2.4669

JOB |

Energies

Energy Value Units
SCF Done: -1147.35362073 Eh
Zero-point correction 0.400371 Eh
Thermal correction to Energy 0.424981 Eh
Thermal correction to Enthalpy 0.425925 Eh
Thermal correction to Gibbs Free Energy 0.344390 Eh
Sum of electronic and zero-point Energies -1146.953250 Eh
Sum of electronic and thermal Energies -1146.928640 Eh
Sum of electronic and thermal Enthalpies -1146.927696 Eh
Sum of electronic and thermal Free Energies -1147.009231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9327 -2.9617 -3.1887 5.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7620 -161.0115 -141.8335 -29.6722 -9.0420 3.8609

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