GENERAL INFO

Title: 000046148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1115.05160741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0304 0.3715 0.9349 1.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5126 -139.4933 -154.0250 -7.6110 -4.2886 0.9113

JOB |

Energies

Energy Value Units
SCF Done: -1115.05157954 Eh
Zero-point correction 0.491153 Eh
Thermal correction to Energy 0.518396 Eh
Thermal correction to Enthalpy 0.519341 Eh
Thermal correction to Gibbs Free Energy 0.429318 Eh
Sum of electronic and zero-point Energies -1114.560427 Eh
Sum of electronic and thermal Energies -1114.533183 Eh
Sum of electronic and thermal Enthalpies -1114.532239 Eh
Sum of electronic and thermal Free Energies -1114.622262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.2947 0.9631 1.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0358 -140.0380 -153.7505 -7.1652 -4.5545 1.8851

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