GENERAL INFO

Title: 000100672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 5 O 2
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: -1274.71879603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7658 3.1197 -1.0741 4.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8567 -161.2543 -164.5144 0.4417 -3.3674 -0.5583

JOB |

Energies

Energy Value Units
SCF Done: -1274.71871640 Eh
Zero-point correction 0.415522 Eh
Thermal correction to Energy 0.440931 Eh
Thermal correction to Enthalpy 0.441876 Eh
Thermal correction to Gibbs Free Energy 0.357348 Eh
Sum of electronic and zero-point Energies -1274.303195 Eh
Sum of electronic and thermal Energies -1274.277785 Eh
Sum of electronic and thermal Enthalpies -1274.276841 Eh
Sum of electronic and thermal Free Energies -1274.361369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7341 -3.2429 0.7335 4.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4088 -161.1774 -164.5579 -0.9432 3.2878 -0.2212

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