GENERAL INFO

Title: 000199200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118975
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: -1029.06790665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3774 0.6448 2.2983 3.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4632 -134.8979 -127.0584 -10.2030 -18.6619 3.5538

JOB |

Energies

Energy Value Units
SCF Done: -1029.06799189 Eh
Zero-point correction 0.369408 Eh
Thermal correction to Energy 0.390895 Eh
Thermal correction to Enthalpy 0.391839 Eh
Thermal correction to Gibbs Free Energy 0.316717 Eh
Sum of electronic and zero-point Energies -1028.698584 Eh
Sum of electronic and thermal Energies -1028.677097 Eh
Sum of electronic and thermal Enthalpies -1028.676153 Eh
Sum of electronic and thermal Free Energies -1028.751275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5557 1.7651 -1.3022 3.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2172 -131.8028 -133.7368 -12.6951 15.0843 -3.5785

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