GENERAL INFO

Title: 000138346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -673.024032862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5850 3.6146 -0.1248 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4460 -89.4518 -92.3046 5.4706 -1.4997 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -673.024028711 Eh
Zero-point correction 0.287741 Eh
Thermal correction to Energy 0.304130 Eh
Thermal correction to Enthalpy 0.305074 Eh
Thermal correction to Gibbs Free Energy 0.242678 Eh
Sum of electronic and zero-point Energies -672.736287 Eh
Sum of electronic and thermal Energies -672.719899 Eh
Sum of electronic and thermal Enthalpies -672.718955 Eh
Sum of electronic and thermal Free Energies -672.781351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5108 3.6243 0.1616 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2279 -89.7330 -92.3133 -5.2595 -1.5622 -0.0763

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