GENERAL INFO

Title: 000276723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO4
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: -785.138348902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0747 -0.3749 1.1233 1.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7467 -93.0983 -94.9412 -6.5385 -1.6311 -0.5024

JOB |

Energies

Energy Value Units
SCF Done: -785.138285040 Eh
Zero-point correction 0.291723 Eh
Thermal correction to Energy 0.308389 Eh
Thermal correction to Enthalpy 0.309334 Eh
Thermal correction to Gibbs Free Energy 0.247545 Eh
Sum of electronic and zero-point Energies -784.846562 Eh
Sum of electronic and thermal Energies -784.829896 Eh
Sum of electronic and thermal Enthalpies -784.828951 Eh
Sum of electronic and thermal Free Energies -784.890740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1580 0.3427 1.1244 1.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2091 -94.7820 -94.8872 -6.4608 1.5197 0.4383

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