GENERAL INFO

Title: 000057369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35998
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: -1125.33514127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2639 -1.6351 0.0765 4.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4148 -142.8052 -138.1755 -8.0171 7.1480 5.5141

JOB |

Energies

Energy Value Units
SCF Done: -1125.33511095 Eh
Zero-point correction 0.384131 Eh
Thermal correction to Energy 0.407576 Eh
Thermal correction to Enthalpy 0.408520 Eh
Thermal correction to Gibbs Free Energy 0.328525 Eh
Sum of electronic and zero-point Energies -1124.950980 Eh
Sum of electronic and thermal Energies -1124.927535 Eh
Sum of electronic and thermal Enthalpies -1124.926591 Eh
Sum of electronic and thermal Free Energies -1125.006586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2406 -0.9503 1.4059 4.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1949 -143.9988 -136.5084 10.2575 -3.6492 4.5076

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