GENERAL INFO

Title: 000253475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO4
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: -977.918750280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9845 -0.7338 0.6815 1.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2943 -113.4930 -122.5814 7.1205 9.2030 -4.6690

JOB |

Energies

Energy Value Units
SCF Done: -977.918686045 Eh
Zero-point correction 0.365357 Eh
Thermal correction to Energy 0.388413 Eh
Thermal correction to Enthalpy 0.389357 Eh
Thermal correction to Gibbs Free Energy 0.305676 Eh
Sum of electronic and zero-point Energies -977.553329 Eh
Sum of electronic and thermal Energies -977.530273 Eh
Sum of electronic and thermal Enthalpies -977.529329 Eh
Sum of electronic and thermal Free Energies -977.613011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9665 -0.8748 0.5247 1.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1307 -111.5982 -121.7888 4.5238 8.9673 -2.4207

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