GENERAL INFO

Title: 000292669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180973
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: -951.542452101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3599 -5.8203 -3.4836 10.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5252 -129.7445 -136.4065 28.2366 14.0448 -1.7242

JOB |

Energies

Energy Value Units
SCF Done: -951.542444027 Eh
Zero-point correction 0.315328 Eh
Thermal correction to Energy 0.337270 Eh
Thermal correction to Enthalpy 0.338214 Eh
Thermal correction to Gibbs Free Energy 0.262435 Eh
Sum of electronic and zero-point Energies -951.227116 Eh
Sum of electronic and thermal Energies -951.205174 Eh
Sum of electronic and thermal Enthalpies -951.204230 Eh
Sum of electronic and thermal Free Energies -951.280009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3206 6.8315 0.0136 10.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9812 -132.5298 -133.5448 -31.8497 0.0222 -0.0598

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