GENERAL INFO

Title: 000002562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -1059.71484636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4980 -0.4644 -1.5314 2.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4033 -135.4632 -150.9299 4.0610 -8.0559 4.4333

JOB |

Energies

Energy Value Units
SCF Done: -1059.71474738 Eh
Zero-point correction 0.473284 Eh
Thermal correction to Energy 0.498783 Eh
Thermal correction to Enthalpy 0.499728 Eh
Thermal correction to Gibbs Free Energy 0.413145 Eh
Sum of electronic and zero-point Energies -1059.241464 Eh
Sum of electronic and thermal Energies -1059.215964 Eh
Sum of electronic and thermal Enthalpies -1059.215020 Eh
Sum of electronic and thermal Free Energies -1059.301602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5902 -0.5665 1.3304 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5543 -134.7952 -151.0749 -2.6545 -9.1362 -2.0134

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