GENERAL INFO

Title: 000002663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 3 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: -1245.47167277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4553 -2.1361 5.5444 8.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5027 -172.0274 -157.3181 -9.8202 -5.6988 7.3421

JOB |

Energies

Energy Value Units
SCF Done: -1245.47166851 Eh
Zero-point correction 0.507205 Eh
Thermal correction to Energy 0.538381 Eh
Thermal correction to Enthalpy 0.539326 Eh
Thermal correction to Gibbs Free Energy 0.441738 Eh
Sum of electronic and zero-point Energies -1244.964463 Eh
Sum of electronic and thermal Energies -1244.933287 Eh
Sum of electronic and thermal Enthalpies -1244.932343 Eh
Sum of electronic and thermal Free Energies -1245.029931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8677 -6.1115 2.2801 8.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3710 -158.5248 -173.4856 -7.5497 -6.8363 10.0891

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