GENERAL INFO

Title: 000245386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO3
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: -750.543091424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6445 -3.5038 0.9838 3.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7184 -101.8939 -106.1048 3.8742 -3.5675 6.4929

JOB |

Energies

Energy Value Units
SCF Done: -750.543097866 Eh
Zero-point correction 0.336308 Eh
Thermal correction to Energy 0.356519 Eh
Thermal correction to Enthalpy 0.357463 Eh
Thermal correction to Gibbs Free Energy 0.285459 Eh
Sum of electronic and zero-point Energies -750.206790 Eh
Sum of electronic and thermal Energies -750.186579 Eh
Sum of electronic and thermal Enthalpies -750.185635 Eh
Sum of electronic and thermal Free Energies -750.257638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1636 3.2530 -1.3116 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0022 -107.4533 -98.6447 9.5422 1.6845 -3.1116

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