GENERAL INFO

Title: 000212510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.402097185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 -0.7800 -0.7462 1.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1295 -89.5319 -107.8310 2.5994 5.2302 -2.1193

JOB |

Energies

Energy Value Units
SCF Done: -675.402072923 Eh
Zero-point correction 0.331597 Eh
Thermal correction to Energy 0.350062 Eh
Thermal correction to Enthalpy 0.351006 Eh
Thermal correction to Gibbs Free Energy 0.284311 Eh
Sum of electronic and zero-point Energies -675.070476 Eh
Sum of electronic and thermal Energies -675.052011 Eh
Sum of electronic and thermal Enthalpies -675.051067 Eh
Sum of electronic and thermal Free Energies -675.117762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2336 -0.9800 0.4482 1.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9556 -92.7179 -104.8645 -3.8704 3.4694 7.3622

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