GENERAL INFO

Title: 000027395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18576
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: -1027.91118438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7466 -1.1531 -1.4139 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2747 -143.0486 -134.9356 -11.1093 -4.1463 0.5019

JOB |

Energies

Energy Value Units
SCF Done: -1027.91112339 Eh
Zero-point correction 0.347026 Eh
Thermal correction to Energy 0.369128 Eh
Thermal correction to Enthalpy 0.370072 Eh
Thermal correction to Gibbs Free Energy 0.288694 Eh
Sum of electronic and zero-point Energies -1027.564098 Eh
Sum of electronic and thermal Energies -1027.541995 Eh
Sum of electronic and thermal Enthalpies -1027.541051 Eh
Sum of electronic and thermal Free Energies -1027.622429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7788 -1.3754 -1.0934 4.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4629 -141.8650 -135.8785 -12.4406 -1.4289 2.2165

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