GENERAL INFO

Title: 000291759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO6
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: -1049.74907728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1380 -0.9163 -2.6501 3.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9506 -121.2251 -123.9681 -11.6089 -0.2419 2.4097

JOB |

Energies

Energy Value Units
SCF Done: -1049.74904741 Eh
Zero-point correction 0.316421 Eh
Thermal correction to Energy 0.339741 Eh
Thermal correction to Enthalpy 0.340685 Eh
Thermal correction to Gibbs Free Energy 0.259996 Eh
Sum of electronic and zero-point Energies -1049.432626 Eh
Sum of electronic and thermal Energies -1049.409306 Eh
Sum of electronic and thermal Enthalpies -1049.408362 Eh
Sum of electronic and thermal Free Energies -1049.489051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1166 2.0736 1.9114 3.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6867 -120.0085 -126.4664 10.2884 -5.5292 -0.3515

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