GENERAL INFO

Title: 000171122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 6
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: -1087.74785173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6071 1.7713 0.8346 2.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5049 -128.4986 -119.9015 -0.0742 -14.8507 1.3792

JOB |

Energies

Energy Value Units
SCF Done: -1087.74784853 Eh
Zero-point correction 0.319428 Eh
Thermal correction to Energy 0.343374 Eh
Thermal correction to Enthalpy 0.344318 Eh
Thermal correction to Gibbs Free Energy 0.264427 Eh
Sum of electronic and zero-point Energies -1087.428421 Eh
Sum of electronic and thermal Energies -1087.404474 Eh
Sum of electronic and thermal Enthalpies -1087.403530 Eh
Sum of electronic and thermal Free Energies -1087.483422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9937 1.3194 -1.2151 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9373 -127.0911 -123.7699 -2.8912 -15.6129 3.3677

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