GENERAL INFO

Title: 000050652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1083.55403375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3747 -0.0679 3.0163 6.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
21.9576 -100.8704 -143.7731 4.3276 -8.3062 -4.2548

JOB |

Energies

Energy Value Units
SCF Done: -1083.55399499 Eh
Zero-point correction 0.371634 Eh
Thermal correction to Energy 0.396786 Eh
Thermal correction to Enthalpy 0.397730 Eh
Thermal correction to Gibbs Free Energy 0.312127 Eh
Sum of electronic and zero-point Energies -1083.182361 Eh
Sum of electronic and thermal Energies -1083.157209 Eh
Sum of electronic and thermal Enthalpies -1083.156265 Eh
Sum of electronic and thermal Free Energies -1083.241868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5814 -1.0473 -2.9274 6.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
22.7390 -102.0569 -142.7814 1.3747 3.8444 -7.7923

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