GENERAL INFO

Title: 000064138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40314
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: -1274.72696687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2313 -0.8722 -0.2360 6.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0889 -158.5878 -175.0051 2.4841 2.9174 3.9420

JOB |

Energies

Energy Value Units
SCF Done: -1274.72693354 Eh
Zero-point correction 0.415481 Eh
Thermal correction to Energy 0.442004 Eh
Thermal correction to Enthalpy 0.442948 Eh
Thermal correction to Gibbs Free Energy 0.354364 Eh
Sum of electronic and zero-point Energies -1274.311452 Eh
Sum of electronic and thermal Energies -1274.284930 Eh
Sum of electronic and thermal Enthalpies -1274.283985 Eh
Sum of electronic and thermal Free Energies -1274.372569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2475 0.5200 -0.5883 6.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4121 -159.8119 -174.0597 -2.1864 2.2567 6.3967

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