GENERAL INFO

Title: 000241320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O
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: -951.511955777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 6.8253 0.7777 6.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8158 -141.2377 -116.8061 0.7120 -5.3335 -3.0255

JOB |

Energies

Energy Value Units
SCF Done: -951.511950315 Eh
Zero-point correction 0.316925 Eh
Thermal correction to Energy 0.337588 Eh
Thermal correction to Enthalpy 0.338532 Eh
Thermal correction to Gibbs Free Energy 0.261113 Eh
Sum of electronic and zero-point Energies -951.195026 Eh
Sum of electronic and thermal Energies -951.174362 Eh
Sum of electronic and thermal Enthalpies -951.173418 Eh
Sum of electronic and thermal Free Energies -951.250837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 0.3314 -6.8615 6.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6877 -116.6086 -141.5957 -5.2843 -0.1768 1.0407

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