GENERAL INFO

Title: 000290066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -713.199239380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4753 0.3792 1.8868 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0791 -99.3279 -100.5873 -3.6927 7.5920 4.1461

JOB |

Energies

Energy Value Units
SCF Done: -713.199268330 Eh
Zero-point correction 0.330371 Eh
Thermal correction to Energy 0.345497 Eh
Thermal correction to Enthalpy 0.346441 Eh
Thermal correction to Gibbs Free Energy 0.288003 Eh
Sum of electronic and zero-point Energies -712.868898 Eh
Sum of electronic and thermal Energies -712.853771 Eh
Sum of electronic and thermal Enthalpies -712.852827 Eh
Sum of electronic and thermal Free Energies -712.911265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5282 0.3583 1.8194 3.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3135 -99.2725 -100.8150 -3.7153 7.2426 4.2568

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