GENERAL INFO

Title: 000167284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5
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: -972.169318405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9244 1.7312 -2.6317 8.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6354 -125.9167 -139.1042 6.1602 -11.7792 -7.7146

JOB |

Energies

Energy Value Units
SCF Done: -972.169315002 Eh
Zero-point correction 0.383506 Eh
Thermal correction to Energy 0.404523 Eh
Thermal correction to Enthalpy 0.405467 Eh
Thermal correction to Gibbs Free Energy 0.329627 Eh
Sum of electronic and zero-point Energies -971.785809 Eh
Sum of electronic and thermal Energies -971.764792 Eh
Sum of electronic and thermal Enthalpies -971.763848 Eh
Sum of electronic and thermal Free Energies -971.839688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9230 1.7832 2.6010 8.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4106 -125.5620 -139.0820 -6.0210 -11.6093 7.8487

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