GENERAL INFO

Title: 000269116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N5
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: -1006.65351548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 -1.7061 0.9109 2.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5013 -140.1623 -132.7518 6.2914 -2.1696 5.5363

JOB |

Energies

Energy Value Units
SCF Done: -1006.65347665 Eh
Zero-point correction 0.324543 Eh
Thermal correction to Energy 0.343908 Eh
Thermal correction to Enthalpy 0.344852 Eh
Thermal correction to Gibbs Free Energy 0.271743 Eh
Sum of electronic and zero-point Energies -1006.328934 Eh
Sum of electronic and thermal Energies -1006.309569 Eh
Sum of electronic and thermal Enthalpies -1006.308624 Eh
Sum of electronic and thermal Free Energies -1006.381733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2985 0.7990 -1.7005 2.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8908 -132.5853 -140.9191 -3.0344 4.4739 5.5173

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