GENERAL INFO

Title: 000235201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO6
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: -1087.79348406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5991 -0.4757 0.4872 4.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7588 -149.7016 -129.8872 -7.4976 12.2295 -2.6006

JOB |

Energies

Energy Value Units
SCF Done: -1087.79343536 Eh
Zero-point correction 0.324065 Eh
Thermal correction to Energy 0.345141 Eh
Thermal correction to Enthalpy 0.346085 Eh
Thermal correction to Gibbs Free Energy 0.270357 Eh
Sum of electronic and zero-point Energies -1087.469370 Eh
Sum of electronic and thermal Energies -1087.448295 Eh
Sum of electronic and thermal Enthalpies -1087.447351 Eh
Sum of electronic and thermal Free Energies -1087.523078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1545 1.9491 0.7469 4.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8268 -148.3996 -130.8360 6.6712 -11.2887 -7.7347

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