GENERAL INFO

Title: 000274759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO6
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: -1086.55432759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7610 -1.5997 2.2232 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1907 -138.1189 -121.2650 1.3622 -8.5434 -11.0450

JOB |

Energies

Energy Value Units
SCF Done: -1086.55431631 Eh
Zero-point correction 0.298523 Eh
Thermal correction to Energy 0.321434 Eh
Thermal correction to Enthalpy 0.322378 Eh
Thermal correction to Gibbs Free Energy 0.240887 Eh
Sum of electronic and zero-point Energies -1086.255793 Eh
Sum of electronic and thermal Energies -1086.232883 Eh
Sum of electronic and thermal Enthalpies -1086.231939 Eh
Sum of electronic and thermal Free Energies -1086.313429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8374 2.1333 -1.6358 3.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3376 -131.3875 -129.3705 -3.2732 6.8236 -13.2021

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