GENERAL INFO

Title: 000280639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N5
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: -1007.81017672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0807 0.1627 0.2408 0.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1244 -134.8644 -136.3172 -2.0668 4.7011 0.9704

JOB |

Energies

Energy Value Units
SCF Done: -1007.81011371 Eh
Zero-point correction 0.339904 Eh
Thermal correction to Energy 0.362171 Eh
Thermal correction to Enthalpy 0.363115 Eh
Thermal correction to Gibbs Free Energy 0.286625 Eh
Sum of electronic and zero-point Energies -1007.470210 Eh
Sum of electronic and thermal Energies -1007.447943 Eh
Sum of electronic and thermal Enthalpies -1007.446998 Eh
Sum of electronic and thermal Free Energies -1007.523489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 0.0334 -0.2871 0.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6788 -136.2964 -135.3079 3.0811 2.5651 -1.3677

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