GENERAL INFO

Title: 000037548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 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: -1046.12608670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2065 -0.9881 -0.7188 1.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2347 -134.5878 -139.6554 -0.9139 -12.1370 0.8176

JOB |

Energies

Energy Value Units
SCF Done: -1046.12605424 Eh
Zero-point correction 0.365183 Eh
Thermal correction to Energy 0.387403 Eh
Thermal correction to Enthalpy 0.388347 Eh
Thermal correction to Gibbs Free Energy 0.311866 Eh
Sum of electronic and zero-point Energies -1045.760871 Eh
Sum of electronic and thermal Energies -1045.738651 Eh
Sum of electronic and thermal Enthalpies -1045.737707 Eh
Sum of electronic and thermal Free Energies -1045.814188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 -1.0641 0.6958 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5419 -134.6434 -140.0266 2.8079 -12.4382 -0.0750

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