GENERAL INFO

Title: 000236630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO5
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: -975.698716401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 0.4355 1.1156 1.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1354 -133.4848 -118.0714 -6.2799 -7.5093 -3.4955

JOB |

Energies

Energy Value Units
SCF Done: -975.698745652 Eh
Zero-point correction 0.336611 Eh
Thermal correction to Energy 0.358186 Eh
Thermal correction to Enthalpy 0.359131 Eh
Thermal correction to Gibbs Free Energy 0.283323 Eh
Sum of electronic and zero-point Energies -975.362135 Eh
Sum of electronic and thermal Energies -975.340559 Eh
Sum of electronic and thermal Enthalpies -975.339615 Eh
Sum of electronic and thermal Free Energies -975.415423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5646 0.8009 -0.8258 1.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9842 -134.5234 -115.2674 5.4918 -9.3048 -2.7306

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