GENERAL INFO

Title: 000147955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80518
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: -953.928617017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6982 1.4673 0.4193 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3372 -114.5016 -135.9581 0.1201 -2.2289 7.9492

JOB |

Energies

Energy Value Units
SCF Done: -953.928574671 Eh
Zero-point correction 0.362515 Eh
Thermal correction to Energy 0.384780 Eh
Thermal correction to Enthalpy 0.385724 Eh
Thermal correction to Gibbs Free Energy 0.309608 Eh
Sum of electronic and zero-point Energies -953.566060 Eh
Sum of electronic and thermal Energies -953.543795 Eh
Sum of electronic and thermal Enthalpies -953.542851 Eh
Sum of electronic and thermal Free Energies -953.618966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6390 1.5764 0.2140 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4044 -112.3665 -138.1720 -1.0654 0.0334 3.5294

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