GENERAL INFO

Title: 000126589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -709.803237887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9358 -1.5681 0.5889 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5507 -94.7686 -97.6043 -3.5802 1.6525 -0.3313

JOB |

Energies

Energy Value Units
SCF Done: -709.803238118 Eh
Zero-point correction 0.273036 Eh
Thermal correction to Energy 0.289015 Eh
Thermal correction to Enthalpy 0.289959 Eh
Thermal correction to Gibbs Free Energy 0.228700 Eh
Sum of electronic and zero-point Energies -709.530203 Eh
Sum of electronic and thermal Energies -709.514223 Eh
Sum of electronic and thermal Enthalpies -709.513279 Eh
Sum of electronic and thermal Free Energies -709.574538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8885 -1.6233 0.5063 1.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5874 -94.7119 -97.6744 -4.2950 1.2966 -0.1432

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