GENERAL INFO

Title: 000058858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 1
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: -951.511482158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9963 2.6165 -0.3377 6.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1863 -125.4470 -130.0818 -15.8444 3.6034 5.8097

JOB |

Energies

Energy Value Units
SCF Done: -951.511456809 Eh
Zero-point correction 0.318969 Eh
Thermal correction to Energy 0.339384 Eh
Thermal correction to Enthalpy 0.340328 Eh
Thermal correction to Gibbs Free Energy 0.267070 Eh
Sum of electronic and zero-point Energies -951.192488 Eh
Sum of electronic and thermal Energies -951.172073 Eh
Sum of electronic and thermal Enthalpies -951.171129 Eh
Sum of electronic and thermal Free Energies -951.244386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3756 -3.7425 -0.0679 6.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5245 -134.8393 -127.9887 18.3488 0.6352 6.2313

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