GENERAL INFO

Title: 000019527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1122.49989069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7889 1.5531 0.1017 3.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4487 -143.0446 -150.4986 -6.3187 -7.5865 -0.3860

JOB |

Energies

Energy Value Units
SCF Done: -1122.49988674 Eh
Zero-point correction 0.391900 Eh
Thermal correction to Energy 0.416293 Eh
Thermal correction to Enthalpy 0.417238 Eh
Thermal correction to Gibbs Free Energy 0.334434 Eh
Sum of electronic and zero-point Energies -1122.107986 Eh
Sum of electronic and thermal Energies -1122.083593 Eh
Sum of electronic and thermal Enthalpies -1122.082649 Eh
Sum of electronic and thermal Free Energies -1122.165453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7652 -1.5958 0.0871 3.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9247 -143.0954 -150.4575 -6.4241 7.5741 0.5485

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