GENERAL INFO

Title: 000004877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1007.86579514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6803 0.2643 -0.5609 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7933 -143.3908 -133.6426 11.7122 -2.8006 -2.3569

JOB |

Energies

Energy Value Units
SCF Done: -1007.86578092 Eh
Zero-point correction 0.344779 Eh
Thermal correction to Energy 0.365243 Eh
Thermal correction to Enthalpy 0.366187 Eh
Thermal correction to Gibbs Free Energy 0.296269 Eh
Sum of electronic and zero-point Energies -1007.521002 Eh
Sum of electronic and thermal Energies -1007.500538 Eh
Sum of electronic and thermal Enthalpies -1007.499594 Eh
Sum of electronic and thermal Free Energies -1007.569511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6161 -0.8307 -0.1862 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5798 -140.4744 -139.2158 9.2597 -3.1268 6.3803

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