GENERAL INFO

Title: 000127283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 1
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: -713.196862735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0103 0.9263 0.2925 2.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7974 -100.5822 -102.8057 2.7872 0.8979 1.7551

JOB |

Energies

Energy Value Units
SCF Done: -713.196759732 Eh
Zero-point correction 0.329945 Eh
Thermal correction to Energy 0.345059 Eh
Thermal correction to Enthalpy 0.346003 Eh
Thermal correction to Gibbs Free Energy 0.286471 Eh
Sum of electronic and zero-point Energies -712.866815 Eh
Sum of electronic and thermal Energies -712.851701 Eh
Sum of electronic and thermal Enthalpies -712.850757 Eh
Sum of electronic and thermal Free Energies -712.910289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0026 0.9796 0.1286 2.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4600 -99.7038 -103.7573 -3.0459 -0.7193 -0.0809

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