GENERAL INFO

Title: 000153989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1200.73411605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6604 3.8237 -0.7974 4.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2901 -146.7633 -164.9488 7.5992 -8.6862 -9.8963

JOB |

Energies

Energy Value Units
SCF Done: -1200.73404164 Eh
Zero-point correction 0.431390 Eh
Thermal correction to Energy 0.457471 Eh
Thermal correction to Enthalpy 0.458415 Eh
Thermal correction to Gibbs Free Energy 0.373656 Eh
Sum of electronic and zero-point Energies -1200.302651 Eh
Sum of electronic and thermal Energies -1200.276571 Eh
Sum of electronic and thermal Enthalpies -1200.275626 Eh
Sum of electronic and thermal Free Energies -1200.360386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4431 -4.0186 -0.4642 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6702 -144.4284 -169.9084 -9.0763 4.2567 -3.8785

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