GENERAL INFO

Title: 000219202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO4
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: -939.878725899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2725 -5.3709 -1.5195 6.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5164 -129.4250 -130.8388 -1.0516 -12.1902 1.7566

JOB |

Energies

Energy Value Units
SCF Done: -939.878617717 Eh
Zero-point correction 0.361748 Eh
Thermal correction to Energy 0.382288 Eh
Thermal correction to Enthalpy 0.383232 Eh
Thermal correction to Gibbs Free Energy 0.311187 Eh
Sum of electronic and zero-point Energies -939.516869 Eh
Sum of electronic and thermal Energies -939.496330 Eh
Sum of electronic and thermal Enthalpies -939.495386 Eh
Sum of electronic and thermal Free Energies -939.567430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6255 -3.9280 -2.2461 6.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0190 -123.7916 -133.5829 11.8155 -4.2262 2.4187

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