GENERAL INFO

Title: 000133462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 9 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: -1532.96196789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3929 -0.7610 1.3022 1.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7376 -168.6135 -189.1147 2.7528 -1.1560 4.6261

JOB |

Energies

Energy Value Units
SCF Done: -1532.96185081 Eh
Zero-point correction 0.477944 Eh
Thermal correction to Energy 0.508954 Eh
Thermal correction to Enthalpy 0.509898 Eh
Thermal correction to Gibbs Free Energy 0.411676 Eh
Sum of electronic and zero-point Energies -1532.483907 Eh
Sum of electronic and thermal Energies -1532.452897 Eh
Sum of electronic and thermal Enthalpies -1532.451952 Eh
Sum of electronic and thermal Free Energies -1532.550175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5067 0.6957 1.2992 1.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1984 -168.0878 -189.6054 2.5410 1.0872 -3.5284

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