GENERAL INFO

Title: 000181400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106171
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: -953.977755190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 -0.1531 0.8375 0.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4404 -128.3055 -135.2957 -18.2580 -6.6950 4.9138

JOB |

Energies

Energy Value Units
SCF Done: -953.977776347 Eh
Zero-point correction 0.363949 Eh
Thermal correction to Energy 0.385865 Eh
Thermal correction to Enthalpy 0.386809 Eh
Thermal correction to Gibbs Free Energy 0.310663 Eh
Sum of electronic and zero-point Energies -953.613827 Eh
Sum of electronic and thermal Energies -953.591912 Eh
Sum of electronic and thermal Enthalpies -953.590967 Eh
Sum of electronic and thermal Free Energies -953.667114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 -0.1287 0.8434 0.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5566 -125.8469 -137.4318 -19.5211 0.9151 -2.0667

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