GENERAL INFO

Title: 000065712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 3 O 5
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: -1357.42706391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3857 0.1400 -1.5302 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8770 -172.8470 -179.2180 -4.9876 33.3981 -4.0897

JOB |

Energies

Energy Value Units
SCF Done: -1357.42699966 Eh
Zero-point correction 0.496673 Eh
Thermal correction to Energy 0.528309 Eh
Thermal correction to Enthalpy 0.529253 Eh
Thermal correction to Gibbs Free Energy 0.428647 Eh
Sum of electronic and zero-point Energies -1356.930327 Eh
Sum of electronic and thermal Energies -1356.898691 Eh
Sum of electronic and thermal Enthalpies -1356.897747 Eh
Sum of electronic and thermal Free Energies -1356.998352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3885 0.2427 -1.5150 2.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6086 -171.8819 -179.8837 -7.7085 32.4496 -4.1086

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