GENERAL INFO

Title: 000274517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.180399213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7796 -1.1780 1.7163 2.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3297 -108.5040 -102.8296 5.3743 -0.0109 -1.9008

JOB |

Energies

Energy Value Units
SCF Done: -787.180339954 Eh
Zero-point correction 0.312064 Eh
Thermal correction to Energy 0.327846 Eh
Thermal correction to Enthalpy 0.328790 Eh
Thermal correction to Gibbs Free Energy 0.265695 Eh
Sum of electronic and zero-point Energies -786.868276 Eh
Sum of electronic and thermal Energies -786.852494 Eh
Sum of electronic and thermal Enthalpies -786.851550 Eh
Sum of electronic and thermal Free Energies -786.914645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7674 1.2049 1.7032 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3091 -104.7961 -106.9661 1.1882 -5.0396 3.3771

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