GENERAL INFO

Title: 000277788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177506
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: -1050.85441216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7312 0.9560 -1.8252 4.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2678 -119.4703 -117.0699 8.4935 -12.1342 -10.5656

JOB |

Energies

Energy Value Units
SCF Done: -1050.85437187 Eh
Zero-point correction 0.334358 Eh
Thermal correction to Energy 0.359453 Eh
Thermal correction to Enthalpy 0.360397 Eh
Thermal correction to Gibbs Free Energy 0.276185 Eh
Sum of electronic and zero-point Energies -1050.520014 Eh
Sum of electronic and thermal Energies -1050.494919 Eh
Sum of electronic and thermal Enthalpies -1050.493975 Eh
Sum of electronic and thermal Free Energies -1050.578187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0406 0.1763 -1.3421 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8965 -126.5351 -119.1824 10.0199 17.5744 4.8816

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