GENERAL INFO

Title: 000133024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1162.70154276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1608 -0.9805 0.5138 1.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2678 -137.3930 -154.7771 -6.0280 -5.8302 7.0104

JOB |

Energies

Energy Value Units
SCF Done: -1162.70153382 Eh
Zero-point correction 0.429455 Eh
Thermal correction to Energy 0.453841 Eh
Thermal correction to Enthalpy 0.454785 Eh
Thermal correction to Gibbs Free Energy 0.374283 Eh
Sum of electronic and zero-point Energies -1162.272079 Eh
Sum of electronic and thermal Energies -1162.247693 Eh
Sum of electronic and thermal Enthalpies -1162.246749 Eh
Sum of electronic and thermal Free Energies -1162.327251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 0.9784 0.5973 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3880 -136.7441 -156.1287 -6.1716 5.1856 -4.8466

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