GENERAL INFO

Title: 000004199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -953.917794794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0054 6.3761 -0.9096 6.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4936 -114.1854 -134.5555 12.3433 -4.9932 -0.9685

JOB |

Energies

Energy Value Units
SCF Done: -953.917750707 Eh
Zero-point correction 0.365243 Eh
Thermal correction to Energy 0.384845 Eh
Thermal correction to Enthalpy 0.385790 Eh
Thermal correction to Gibbs Free Energy 0.315107 Eh
Sum of electronic and zero-point Energies -953.552508 Eh
Sum of electronic and thermal Energies -953.532905 Eh
Sum of electronic and thermal Enthalpies -953.531961 Eh
Sum of electronic and thermal Free Energies -953.602644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1425 6.3680 0.7944 6.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1195 -115.0878 -133.7720 10.7067 -1.6913 4.2516

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