GENERAL INFO

Title: 000233257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138868
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: -634.670283069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0080 3.9357 0.3729 4.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7827 -111.9269 -84.1294 4.9477 -11.0215 4.6834

JOB |

Energies

Energy Value Units
SCF Done: -634.670285592 Eh
Zero-point correction 0.267301 Eh
Thermal correction to Energy 0.283438 Eh
Thermal correction to Enthalpy 0.284382 Eh
Thermal correction to Gibbs Free Energy 0.221559 Eh
Sum of electronic and zero-point Energies -634.402985 Eh
Sum of electronic and thermal Energies -634.386848 Eh
Sum of electronic and thermal Enthalpies -634.385903 Eh
Sum of electronic and thermal Free Energies -634.448726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8088 -3.9310 -0.7335 4.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1938 -114.3648 -84.5000 -3.7850 10.0365 2.1398

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