GENERAL INFO

Title: 000258551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160927
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: -711.263124553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4485 -1.2011 -1.0301 1.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9165 -96.5781 -93.6914 -12.5448 -9.8553 -1.8107

JOB |

Energies

Energy Value Units
SCF Done: -711.263117706 Eh
Zero-point correction 0.307346 Eh
Thermal correction to Energy 0.326346 Eh
Thermal correction to Enthalpy 0.327290 Eh
Thermal correction to Gibbs Free Energy 0.256097 Eh
Sum of electronic and zero-point Energies -710.955772 Eh
Sum of electronic and thermal Energies -710.936772 Eh
Sum of electronic and thermal Enthalpies -710.935828 Eh
Sum of electronic and thermal Free Energies -711.007020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4600 1.1007 1.1317 1.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2461 -96.6221 -93.2801 11.3065 11.6069 -1.8780

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