GENERAL INFO

Title: 000270083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO6
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: -1011.62785697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4140 0.9368 0.2725 6.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7696 -104.5986 -124.7970 -13.5199 7.4288 3.2064

JOB |

Energies

Energy Value Units
SCF Done: -1011.62788365 Eh
Zero-point correction 0.312953 Eh
Thermal correction to Energy 0.333902 Eh
Thermal correction to Enthalpy 0.334846 Eh
Thermal correction to Gibbs Free Energy 0.261764 Eh
Sum of electronic and zero-point Energies -1011.314930 Eh
Sum of electronic and thermal Energies -1011.293981 Eh
Sum of electronic and thermal Enthalpies -1011.293037 Eh
Sum of electronic and thermal Free Energies -1011.366119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0296 2.3818 0.2558 6.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4449 -110.9374 -124.0362 15.1264 13.7257 2.5663

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