GENERAL INFO

Title: 000210893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N7
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: -1121.98921018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9416 -1.7415 0.5358 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2072 -137.0323 -155.7173 -0.4729 -2.9118 -5.3617

JOB |

Energies

Energy Value Units
SCF Done: -1121.98915746 Eh
Zero-point correction 0.447790 Eh
Thermal correction to Energy 0.470535 Eh
Thermal correction to Enthalpy 0.471479 Eh
Thermal correction to Gibbs Free Energy 0.393717 Eh
Sum of electronic and zero-point Energies -1121.541367 Eh
Sum of electronic and thermal Energies -1121.518622 Eh
Sum of electronic and thermal Enthalpies -1121.517678 Eh
Sum of electronic and thermal Free Energies -1121.595441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8219 1.8470 -0.3489 2.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7581 -136.2787 -156.7913 1.8646 2.7372 -4.2812

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