GENERAL INFO

Title: 000247993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.715249438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5704 3.5211 -0.8790 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1632 -89.1298 -92.7830 -5.8687 3.6387 -4.7683

JOB |

Energies

Energy Value Units
SCF Done: -634.715241501 Eh
Zero-point correction 0.268788 Eh
Thermal correction to Energy 0.284413 Eh
Thermal correction to Enthalpy 0.285357 Eh
Thermal correction to Gibbs Free Energy 0.223347 Eh
Sum of electronic and zero-point Energies -634.446453 Eh
Sum of electronic and thermal Energies -634.430828 Eh
Sum of electronic and thermal Enthalpies -634.429884 Eh
Sum of electronic and thermal Free Energies -634.491895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 3.5909 -0.5640 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7879 -88.8550 -93.5885 -5.1040 3.1266 -4.2436

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