GENERAL INFO

Title: 000212710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O2
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: -1029.08036807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8044 -0.1531 1.4792 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3284 -137.6228 -137.6414 14.7714 1.5784 3.4203

JOB |

Energies

Energy Value Units
SCF Done: -1029.08037603 Eh
Zero-point correction 0.367816 Eh
Thermal correction to Energy 0.390194 Eh
Thermal correction to Enthalpy 0.391138 Eh
Thermal correction to Gibbs Free Energy 0.314113 Eh
Sum of electronic and zero-point Energies -1028.712560 Eh
Sum of electronic and thermal Energies -1028.690182 Eh
Sum of electronic and thermal Enthalpies -1028.689238 Eh
Sum of electronic and thermal Free Energies -1028.766263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7373 0.2824 1.6642 5.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9566 -135.8066 -140.1527 14.3478 -1.9658 3.4134

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