GENERAL INFO

Title: 000245454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152442
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: -785.241230729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1265 1.1136 1.5995 2.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1719 -103.6340 -93.8110 -1.6937 1.1084 -0.5108

JOB |

Energies

Energy Value Units
SCF Done: -785.241203895 Eh
Zero-point correction 0.293168 Eh
Thermal correction to Energy 0.310709 Eh
Thermal correction to Enthalpy 0.311653 Eh
Thermal correction to Gibbs Free Energy 0.245078 Eh
Sum of electronic and zero-point Energies -784.948036 Eh
Sum of electronic and thermal Energies -784.930495 Eh
Sum of electronic and thermal Enthalpies -784.929551 Eh
Sum of electronic and thermal Free Energies -784.996126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0498 -1.3891 -1.4280 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0660 -103.4844 -93.6083 1.3934 -0.8649 1.6021

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