GENERAL INFO

Title: 000259051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160535
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: -675.406452248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7976 1.8949 -1.6141 2.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8758 -96.6752 -94.0467 -2.7492 -3.0727 5.5814

JOB |

Energies

Energy Value Units
SCF Done: -675.406449786 Eh
Zero-point correction 0.336419 Eh
Thermal correction to Energy 0.353687 Eh
Thermal correction to Enthalpy 0.354631 Eh
Thermal correction to Gibbs Free Energy 0.289808 Eh
Sum of electronic and zero-point Energies -675.070031 Eh
Sum of electronic and thermal Energies -675.052763 Eh
Sum of electronic and thermal Enthalpies -675.051819 Eh
Sum of electronic and thermal Free Energies -675.116642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 1.9576 -1.6628 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6120 -95.5118 -94.6527 -4.4095 -1.9503 5.9835

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