GENERAL INFO

Title: 000245465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO3
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: -711.295901239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9883 2.2588 -1.6334 2.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7619 -99.6254 -91.7259 -6.5194 -0.3272 1.2176

JOB |

Energies

Energy Value Units
SCF Done: -711.295893114 Eh
Zero-point correction 0.308921 Eh
Thermal correction to Energy 0.327895 Eh
Thermal correction to Enthalpy 0.328839 Eh
Thermal correction to Gibbs Free Energy 0.258335 Eh
Sum of electronic and zero-point Energies -710.986973 Eh
Sum of electronic and thermal Energies -710.967998 Eh
Sum of electronic and thermal Enthalpies -710.967054 Eh
Sum of electronic and thermal Free Energies -711.037558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0418 2.2186 1.6548 2.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6961 -99.8774 -91.7639 6.0760 -0.5854 -1.5055

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