GENERAL INFO

Title: 000050075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 O 3
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: -1076.97215778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5709 -4.1529 -0.6178 4.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7521 -146.2682 -149.3221 10.2261 5.6036 -1.6744

JOB |

Energies

Energy Value Units
SCF Done: -1076.97209846 Eh
Zero-point correction 0.482503 Eh
Thermal correction to Energy 0.510020 Eh
Thermal correction to Enthalpy 0.510964 Eh
Thermal correction to Gibbs Free Energy 0.418693 Eh
Sum of electronic and zero-point Energies -1076.489596 Eh
Sum of electronic and thermal Energies -1076.462078 Eh
Sum of electronic and thermal Enthalpies -1076.461134 Eh
Sum of electronic and thermal Free Energies -1076.553405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5648 -4.0892 0.9565 4.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7866 -146.4674 -149.6141 -9.9646 6.4747 1.5375

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