GENERAL INFO

Title: 000163730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100876
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: -1029.06385081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6630 1.0489 -1.0354 2.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7333 -132.2443 -145.1343 0.0368 -11.5773 -0.3070

JOB |

Energies

Energy Value Units
SCF Done: -1029.06388419 Eh
Zero-point correction 0.366634 Eh
Thermal correction to Energy 0.390321 Eh
Thermal correction to Enthalpy 0.391265 Eh
Thermal correction to Gibbs Free Energy 0.311234 Eh
Sum of electronic and zero-point Energies -1028.697250 Eh
Sum of electronic and thermal Energies -1028.673563 Eh
Sum of electronic and thermal Enthalpies -1028.672619 Eh
Sum of electronic and thermal Free Energies -1028.752651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6996 0.9842 -1.0394 2.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5570 -132.2647 -144.6521 0.5254 -12.5620 -0.9633

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