GENERAL INFO

Title: 000068563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43400
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: -1125.35125354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3894 -1.9247 -4.6803 5.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1161 -139.4981 -139.1505 5.4687 6.0296 4.4240

JOB |

Energies

Energy Value Units
SCF Done: -1125.35126260 Eh
Zero-point correction 0.383312 Eh
Thermal correction to Energy 0.407454 Eh
Thermal correction to Enthalpy 0.408398 Eh
Thermal correction to Gibbs Free Energy 0.327995 Eh
Sum of electronic and zero-point Energies -1124.967951 Eh
Sum of electronic and thermal Energies -1124.943809 Eh
Sum of electronic and thermal Enthalpies -1124.942864 Eh
Sum of electronic and thermal Free Energies -1125.023268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0515 0.2981 5.1325 5.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2464 -158.2398 -135.8183 -5.1306 -4.6666 0.0967

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