GENERAL INFO

Title: 000103604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -1134.88325416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6078 2.5874 1.8918 3.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5029 -146.9391 -150.4975 4.2885 13.4792 -13.5106

JOB |

Energies

Energy Value Units
SCF Done: -1134.88314627 Eh
Zero-point correction 0.477254 Eh
Thermal correction to Energy 0.503466 Eh
Thermal correction to Enthalpy 0.504410 Eh
Thermal correction to Gibbs Free Energy 0.419829 Eh
Sum of electronic and zero-point Energies -1134.405892 Eh
Sum of electronic and thermal Energies -1134.379680 Eh
Sum of electronic and thermal Enthalpies -1134.378736 Eh
Sum of electronic and thermal Free Energies -1134.463318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4583 2.7377 1.7148 3.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9877 -148.9906 -147.6484 5.4992 13.4487 -13.2374

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