GENERAL INFO

Title: 000212592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125314
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: -675.378714254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4285 1.5161 0.4337 1.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3440 -96.2788 -92.6953 3.2815 -1.2791 1.7795

JOB |

Energies

Energy Value Units
SCF Done: -675.378711316 Eh
Zero-point correction 0.335017 Eh
Thermal correction to Energy 0.352201 Eh
Thermal correction to Enthalpy 0.353146 Eh
Thermal correction to Gibbs Free Energy 0.288287 Eh
Sum of electronic and zero-point Energies -675.043694 Eh
Sum of electronic and thermal Energies -675.026510 Eh
Sum of electronic and thermal Enthalpies -675.025566 Eh
Sum of electronic and thermal Free Energies -675.090425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3660 -1.5595 -0.3221 1.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0556 -96.4667 -93.0184 -2.6683 1.2769 2.0390

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