GENERAL INFO

Title: 000038287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 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: -1015.91482337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2570 -1.5748 0.7068 4.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4963 -125.8295 -132.3358 15.5467 -6.3696 -7.7808

JOB |

Energies

Energy Value Units
SCF Done: -1015.91471402 Eh
Zero-point correction 0.368303 Eh
Thermal correction to Energy 0.391936 Eh
Thermal correction to Enthalpy 0.392880 Eh
Thermal correction to Gibbs Free Energy 0.312205 Eh
Sum of electronic and zero-point Energies -1015.546411 Eh
Sum of electronic and thermal Energies -1015.522778 Eh
Sum of electronic and thermal Enthalpies -1015.521834 Eh
Sum of electronic and thermal Free Energies -1015.602509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9504 -2.1518 -0.9280 4.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1427 -131.2822 -132.1785 -16.5528 -8.5578 6.2796

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