GENERAL INFO

Title: 000027494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1027.91393048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9911 1.8070 1.1006 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6419 -140.2245 -134.4493 17.3297 -4.4710 9.0289

JOB |

Energies

Energy Value Units
SCF Done: -1027.91383820 Eh
Zero-point correction 0.346211 Eh
Thermal correction to Energy 0.368625 Eh
Thermal correction to Enthalpy 0.369569 Eh
Thermal correction to Gibbs Free Energy 0.288801 Eh
Sum of electronic and zero-point Energies -1027.567628 Eh
Sum of electronic and thermal Energies -1027.545213 Eh
Sum of electronic and thermal Enthalpies -1027.544269 Eh
Sum of electronic and thermal Free Energies -1027.625037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1191 -1.9216 0.0756 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2366 -128.5225 -144.4060 -11.2941 13.6203 4.9670

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