GENERAL INFO

Title: 000198994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119080
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: -1029.06450935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3134 0.3579 -0.6542 0.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8743 -124.0518 -131.1432 6.5839 -0.4825 -7.0875

JOB |

Energies

Energy Value Units
SCF Done: -1029.06450296 Eh
Zero-point correction 0.369481 Eh
Thermal correction to Energy 0.390959 Eh
Thermal correction to Enthalpy 0.391904 Eh
Thermal correction to Gibbs Free Energy 0.316835 Eh
Sum of electronic and zero-point Energies -1028.695022 Eh
Sum of electronic and thermal Energies -1028.673544 Eh
Sum of electronic and thermal Enthalpies -1028.672599 Eh
Sum of electronic and thermal Free Energies -1028.747667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3043 0.6780 0.3201 0.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1545 -119.5038 -135.3623 -5.4010 3.4215 -1.2094

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