GENERAL INFO

Title: 000203481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1029.06233088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2870 1.6738 -3.4543 4.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5463 -120.6895 -139.7678 32.5047 0.6038 3.0583

JOB |

Energies

Energy Value Units
SCF Done: -1029.06228601 Eh
Zero-point correction 0.369947 Eh
Thermal correction to Energy 0.391579 Eh
Thermal correction to Enthalpy 0.392523 Eh
Thermal correction to Gibbs Free Energy 0.319200 Eh
Sum of electronic and zero-point Energies -1028.692339 Eh
Sum of electronic and thermal Energies -1028.670707 Eh
Sum of electronic and thermal Enthalpies -1028.669763 Eh
Sum of electronic and thermal Free Energies -1028.743086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2174 1.7067 3.4837 4.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6150 -123.0741 -139.8656 -33.7076 -0.0453 -3.0848

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