GENERAL INFO

Title: 000228045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO6
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: -1050.88875700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9619 1.2981 2.3653 4.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2581 -123.0644 -126.5633 0.6541 0.2960 -1.9307

JOB |

Energies

Energy Value Units
SCF Done: -1050.88872654 Eh
Zero-point correction 0.341751 Eh
Thermal correction to Energy 0.362460 Eh
Thermal correction to Enthalpy 0.363405 Eh
Thermal correction to Gibbs Free Energy 0.290294 Eh
Sum of electronic and zero-point Energies -1050.546976 Eh
Sum of electronic and thermal Energies -1050.526266 Eh
Sum of electronic and thermal Enthalpies -1050.525322 Eh
Sum of electronic and thermal Free Energies -1050.598432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0882 -2.5230 0.3883 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1618 -126.0283 -126.2404 -1.4233 -4.6643 2.0804

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