GENERAL INFO

Title: 000045011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 6
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: -1129.28222914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3294 -0.0722 5.0445 5.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9107 -111.8302 -154.1850 1.4946 -5.9797 7.4734

JOB |

Energies

Energy Value Units
SCF Done: -1129.28220792 Eh
Zero-point correction 0.392330 Eh
Thermal correction to Energy 0.419503 Eh
Thermal correction to Enthalpy 0.420447 Eh
Thermal correction to Gibbs Free Energy 0.330994 Eh
Sum of electronic and zero-point Energies -1128.889878 Eh
Sum of electronic and thermal Energies -1128.862705 Eh
Sum of electronic and thermal Enthalpies -1128.861761 Eh
Sum of electronic and thermal Free Energies -1128.951214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7338 -0.1844 4.8338 5.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2140 -111.9164 -154.6227 0.6871 1.8286 -8.1837

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