GENERAL INFO

Title: 000183833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.651972434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0227 0.2959 1.3871 1.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8045 -85.9342 -90.4467 -1.0160 1.2379 1.1668

JOB |

Energies

Energy Value Units
SCF Done: -634.652020647 Eh
Zero-point correction 0.269195 Eh
Thermal correction to Energy 0.283706 Eh
Thermal correction to Enthalpy 0.284651 Eh
Thermal correction to Gibbs Free Energy 0.227818 Eh
Sum of electronic and zero-point Energies -634.382826 Eh
Sum of electronic and thermal Energies -634.368314 Eh
Sum of electronic and thermal Enthalpies -634.367370 Eh
Sum of electronic and thermal Free Energies -634.424203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0673 -0.9374 1.0197 1.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1430 -86.0492 -90.2854 -0.0296 -2.0195 1.3857

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