GENERAL INFO

Title: 000090673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.831735089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2944 1.2029 -0.7932 1.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8223 -79.3193 -89.1729 -5.1958 -8.6260 0.4350

JOB |

Energies

Energy Value Units
SCF Done: -597.831695353 Eh
Zero-point correction 0.283251 Eh
Thermal correction to Energy 0.299915 Eh
Thermal correction to Enthalpy 0.300860 Eh
Thermal correction to Gibbs Free Energy 0.238233 Eh
Sum of electronic and zero-point Energies -597.548444 Eh
Sum of electronic and thermal Energies -597.531780 Eh
Sum of electronic and thermal Enthalpies -597.530836 Eh
Sum of electronic and thermal Free Energies -597.593462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2618 -1.1424 -0.8878 1.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4381 -79.6112 -89.1919 -5.7491 8.1765 0.6425

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