GENERAL INFO

Title: 000133668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 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: -1125.37719744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1345 2.6197 0.9917 4.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8497 -135.5014 -142.7770 7.6061 -11.4684 1.9595

JOB |

Energies

Energy Value Units
SCF Done: -1125.37712469 Eh
Zero-point correction 0.384439 Eh
Thermal correction to Energy 0.408386 Eh
Thermal correction to Enthalpy 0.409330 Eh
Thermal correction to Gibbs Free Energy 0.326302 Eh
Sum of electronic and zero-point Energies -1124.992685 Eh
Sum of electronic and thermal Energies -1124.968738 Eh
Sum of electronic and thermal Enthalpies -1124.967794 Eh
Sum of electronic and thermal Free Energies -1125.050823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4160 -2.4316 0.3154 4.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6293 -135.1144 -145.9041 -1.6532 13.9572 -1.9390

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