GENERAL INFO

Title: 000218481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO6
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: -1126.94891477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1126 -1.2571 0.2863 6.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0573 -136.3573 -132.7849 14.2589 -8.4452 -2.8933

JOB |

Energies

Energy Value Units
SCF Done: -1126.94888005 Eh
Zero-point correction 0.351264 Eh
Thermal correction to Energy 0.375259 Eh
Thermal correction to Enthalpy 0.376203 Eh
Thermal correction to Gibbs Free Energy 0.297107 Eh
Sum of electronic and zero-point Energies -1126.597616 Eh
Sum of electronic and thermal Energies -1126.573621 Eh
Sum of electronic and thermal Enthalpies -1126.572677 Eh
Sum of electronic and thermal Free Energies -1126.651773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1783 -0.9070 0.1798 6.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2689 -132.8955 -133.9013 -13.6909 -4.3071 4.1170

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