GENERAL INFO

Title: 000023511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1241.20407756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9249 1.1227 3.6767 4.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8810 -167.0544 -169.2972 -3.0880 4.7059 -2.6839

JOB |

Energies

Energy Value Units
SCF Done: -1241.20416844 Eh
Zero-point correction 0.484643 Eh
Thermal correction to Energy 0.511896 Eh
Thermal correction to Enthalpy 0.512840 Eh
Thermal correction to Gibbs Free Energy 0.424964 Eh
Sum of electronic and zero-point Energies -1240.719525 Eh
Sum of electronic and thermal Energies -1240.692273 Eh
Sum of electronic and thermal Enthalpies -1240.691329 Eh
Sum of electronic and thermal Free Energies -1240.779205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1032 2.6108 -2.6910 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6871 -169.6622 -167.1227 2.0307 5.0370 2.8956

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