GENERAL INFO

Title: 000244317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149323
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: -1128.21393411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3136 -5.7809 2.9595 6.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6977 -128.5605 -146.3110 9.8978 2.0980 5.3688

JOB |

Energies

Energy Value Units
SCF Done: -1128.21389066 Eh
Zero-point correction 0.374687 Eh
Thermal correction to Energy 0.398786 Eh
Thermal correction to Enthalpy 0.399730 Eh
Thermal correction to Gibbs Free Energy 0.317487 Eh
Sum of electronic and zero-point Energies -1127.839203 Eh
Sum of electronic and thermal Energies -1127.815104 Eh
Sum of electronic and thermal Enthalpies -1127.814160 Eh
Sum of electronic and thermal Free Energies -1127.896404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0993 5.0589 3.5041 6.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5921 -137.1953 -148.6694 2.0525 -3.3668 -5.1354

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