GENERAL INFO

Title: 000245385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152502
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: -750.551195646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8437 2.1722 -0.1625 2.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0176 -107.4219 -97.9779 -14.8469 3.6716 3.6917

JOB |

Energies

Energy Value Units
SCF Done: -750.551204144 Eh
Zero-point correction 0.336684 Eh
Thermal correction to Energy 0.357040 Eh
Thermal correction to Enthalpy 0.357984 Eh
Thermal correction to Gibbs Free Energy 0.283165 Eh
Sum of electronic and zero-point Energies -750.214520 Eh
Sum of electronic and thermal Energies -750.194164 Eh
Sum of electronic and thermal Enthalpies -750.193220 Eh
Sum of electronic and thermal Free Energies -750.268039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 2.1476 0.2812 2.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5738 -107.4173 -98.4814 14.0937 4.2990 -4.3936

Report data Creative Commons License
This HTML file Creative Commons License