GENERAL INFO

Title: 000147934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 8
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: -1177.29785272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8706 4.9849 2.1392 6.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4319 -160.7291 -158.4141 -19.0704 -12.5175 11.3939

JOB |

Energies

Energy Value Units
SCF Done: -1177.29777415 Eh
Zero-point correction 0.462134 Eh
Thermal correction to Energy 0.489302 Eh
Thermal correction to Enthalpy 0.490247 Eh
Thermal correction to Gibbs Free Energy 0.405787 Eh
Sum of electronic and zero-point Energies -1176.835640 Eh
Sum of electronic and thermal Energies -1176.808472 Eh
Sum of electronic and thermal Enthalpies -1176.807528 Eh
Sum of electronic and thermal Free Energies -1176.891987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5345 -5.4748 1.1286 6.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9412 -158.0776 -164.0678 -20.2099 7.0711 -9.2688

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