GENERAL INFO

Title: 000173642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1275.89958642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7102 -0.1289 -1.0449 4.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5231 -170.8481 -173.4173 -12.1153 3.3958 3.7850

JOB |

Energies

Energy Value Units
SCF Done: -1275.89958888 Eh
Zero-point correction 0.438314 Eh
Thermal correction to Energy 0.463934 Eh
Thermal correction to Enthalpy 0.464878 Eh
Thermal correction to Gibbs Free Energy 0.382480 Eh
Sum of electronic and zero-point Energies -1275.461275 Eh
Sum of electronic and thermal Energies -1275.435655 Eh
Sum of electronic and thermal Enthalpies -1275.434711 Eh
Sum of electronic and thermal Free Energies -1275.517109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7093 -0.1376 1.0519 4.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7155 -172.8414 -172.3601 13.8968 1.4071 -3.9995

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