GENERAL INFO

Title: 000111739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 2
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: -676.588606925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1444 3.2685 -0.4946 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3282 -99.2494 -93.4895 -12.4968 7.5236 -4.1319

JOB |

Energies

Energy Value Units
SCF Done: -676.588528546 Eh
Zero-point correction 0.355345 Eh
Thermal correction to Energy 0.373461 Eh
Thermal correction to Enthalpy 0.374406 Eh
Thermal correction to Gibbs Free Energy 0.306532 Eh
Sum of electronic and zero-point Energies -676.233184 Eh
Sum of electronic and thermal Energies -676.215067 Eh
Sum of electronic and thermal Enthalpies -676.214123 Eh
Sum of electronic and thermal Free Energies -676.281996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1579 -3.1790 0.8739 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9966 -100.3060 -92.5520 11.5572 -9.0685 -3.3788

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