GENERAL INFO

Title: 000118058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -768.476402507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4602 -0.6635 2.5898 3.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7474 -104.2061 -106.3866 -0.7342 1.9061 4.8622

JOB |

Energies

Energy Value Units
SCF Done: -768.476335321 Eh
Zero-point correction 0.341758 Eh
Thermal correction to Energy 0.360355 Eh
Thermal correction to Enthalpy 0.361299 Eh
Thermal correction to Gibbs Free Energy 0.294304 Eh
Sum of electronic and zero-point Energies -768.134578 Eh
Sum of electronic and thermal Energies -768.115980 Eh
Sum of electronic and thermal Enthalpies -768.115036 Eh
Sum of electronic and thermal Free Energies -768.182031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0920 1.0412 1.9542 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3535 -100.4405 -109.9781 1.3187 0.6108 -0.8656

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