GENERAL INFO

Title: 000169787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102704
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: -1015.93449565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 2.7383 5.6356 6.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6847 -134.1420 -144.3035 10.6791 0.7528 -2.8885

JOB |

Energies

Energy Value Units
SCF Done: -1015.93444588 Eh
Zero-point correction 0.369572 Eh
Thermal correction to Energy 0.392550 Eh
Thermal correction to Enthalpy 0.393494 Eh
Thermal correction to Gibbs Free Energy 0.315453 Eh
Sum of electronic and zero-point Energies -1015.564874 Eh
Sum of electronic and thermal Energies -1015.541896 Eh
Sum of electronic and thermal Enthalpies -1015.540952 Eh
Sum of electronic and thermal Free Energies -1015.618993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8055 -5.8997 -2.4691 6.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6081 -141.5913 -138.1759 -8.5429 1.1715 -3.9615

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