GENERAL INFO

Title: 000258533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO6
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: -1048.45490533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5384 -0.1919 2.5546 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5610 -124.3321 -122.3133 -3.5305 5.2904 6.8071

JOB |

Energies

Energy Value Units
SCF Done: -1048.45493871 Eh
Zero-point correction 0.298029 Eh
Thermal correction to Energy 0.317456 Eh
Thermal correction to Enthalpy 0.318400 Eh
Thermal correction to Gibbs Free Energy 0.250065 Eh
Sum of electronic and zero-point Energies -1048.156910 Eh
Sum of electronic and thermal Energies -1048.137483 Eh
Sum of electronic and thermal Enthalpies -1048.136539 Eh
Sum of electronic and thermal Free Energies -1048.204874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5666 0.6104 -2.4464 4.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7820 -121.1574 -124.6704 1.8255 5.5794 -6.0884

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