GENERAL INFO

Title: 000270319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO5
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: -937.602267872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9261 -0.9496 -0.9484 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7628 -119.5225 -127.0207 2.4789 -0.3863 3.0211

JOB |

Energies

Energy Value Units
SCF Done: -937.602369178 Eh
Zero-point correction 0.324385 Eh
Thermal correction to Energy 0.346907 Eh
Thermal correction to Enthalpy 0.347851 Eh
Thermal correction to Gibbs Free Energy 0.269780 Eh
Sum of electronic and zero-point Energies -937.277984 Eh
Sum of electronic and thermal Energies -937.255462 Eh
Sum of electronic and thermal Enthalpies -937.254518 Eh
Sum of electronic and thermal Free Energies -937.332589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9704 0.1413 -1.2685 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8851 -119.9486 -123.0365 8.6222 -0.9182 4.9568

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