GENERAL INFO

Title: 000291765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO6
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: -1128.23409124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8274 0.3651 1.7243 2.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8415 -126.6813 -130.4596 -8.6718 0.3752 3.2732

JOB |

Energies

Energy Value Units
SCF Done: -1128.23403256 Eh
Zero-point correction 0.371591 Eh
Thermal correction to Energy 0.398200 Eh
Thermal correction to Enthalpy 0.399144 Eh
Thermal correction to Gibbs Free Energy 0.309275 Eh
Sum of electronic and zero-point Energies -1127.862442 Eh
Sum of electronic and thermal Energies -1127.835833 Eh
Sum of electronic and thermal Enthalpies -1127.834888 Eh
Sum of electronic and thermal Free Energies -1127.924757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3430 1.4229 -1.6181 2.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5338 -115.7813 -131.1706 6.7824 2.8114 -1.3513

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