GENERAL INFO

Title: 000146185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 2
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: -1026.64470926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6034 0.3229 -0.0343 7.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7565 -135.6804 -136.8727 18.4340 1.3280 1.2910

JOB |

Energies

Energy Value Units
SCF Done: -1026.64467470 Eh
Zero-point correction 0.323828 Eh
Thermal correction to Energy 0.344565 Eh
Thermal correction to Enthalpy 0.345509 Eh
Thermal correction to Gibbs Free Energy 0.272012 Eh
Sum of electronic and zero-point Energies -1026.320847 Eh
Sum of electronic and thermal Energies -1026.300110 Eh
Sum of electronic and thermal Enthalpies -1026.299165 Eh
Sum of electronic and thermal Free Energies -1026.372662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4421 1.5914 0.0630 7.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9158 -141.5511 -136.9769 -18.2022 0.6892 -1.1677

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