GENERAL INFO

Title: 000130918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 5 O 1
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: -1166.27646066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0076 -3.0886 1.1094 3.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5775 -162.8573 -159.6732 5.7595 -9.2471 -1.0198

JOB |

Energies

Energy Value Units
SCF Done: -1166.27616829 Eh
Zero-point correction 0.500327 Eh
Thermal correction to Energy 0.522296 Eh
Thermal correction to Enthalpy 0.523241 Eh
Thermal correction to Gibbs Free Energy 0.448095 Eh
Sum of electronic and zero-point Energies -1165.775841 Eh
Sum of electronic and thermal Energies -1165.753872 Eh
Sum of electronic and thermal Enthalpies -1165.752928 Eh
Sum of electronic and thermal Free Energies -1165.828074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0100 -3.1739 0.8275 3.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9822 -161.1166 -161.6318 -9.5093 -4.4018 1.7692

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