GENERAL INFO

Title: 000108750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 4
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: -1179.42657845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0503 1.4103 0.2506 1.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8310 -128.3407 -143.1341 0.5771 0.9040 -0.1990

JOB |

Energies

Energy Value Units
SCF Done: -1179.42659381 Eh
Zero-point correction 0.374144 Eh
Thermal correction to Energy 0.400464 Eh
Thermal correction to Enthalpy 0.401408 Eh
Thermal correction to Gibbs Free Energy 0.315608 Eh
Sum of electronic and zero-point Energies -1179.052450 Eh
Sum of electronic and thermal Energies -1179.026130 Eh
Sum of electronic and thermal Enthalpies -1179.025186 Eh
Sum of electronic and thermal Free Energies -1179.110986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -1.3878 0.3524 1.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8894 -128.3743 -143.0281 -0.8951 -0.5235 -0.8639

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