GENERAL INFO

Title: 000245452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO3
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: -710.111335001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3501 2.5206 -0.6516 2.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4849 -99.6790 -90.2199 4.2345 0.6052 -3.6322

JOB |

Energies

Energy Value Units
SCF Done: -710.111372479 Eh
Zero-point correction 0.290341 Eh
Thermal correction to Energy 0.306560 Eh
Thermal correction to Enthalpy 0.307504 Eh
Thermal correction to Gibbs Free Energy 0.244097 Eh
Sum of electronic and zero-point Energies -709.821032 Eh
Sum of electronic and thermal Energies -709.804813 Eh
Sum of electronic and thermal Enthalpies -709.803869 Eh
Sum of electronic and thermal Free Energies -709.867276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3561 -2.2529 -1.2979 2.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2752 -100.7942 -89.0952 4.0284 0.8512 0.8192

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