GENERAL INFO

Title: 000128663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -750.271618808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6901 -2.8426 0.7217 3.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2485 -100.1647 -105.2883 3.2272 1.7728 0.5817

JOB |

Energies

Energy Value Units
SCF Done: -750.271697011 Eh
Zero-point correction 0.322513 Eh
Thermal correction to Energy 0.340373 Eh
Thermal correction to Enthalpy 0.341317 Eh
Thermal correction to Gibbs Free Energy 0.278601 Eh
Sum of electronic and zero-point Energies -749.949184 Eh
Sum of electronic and thermal Energies -749.931324 Eh
Sum of electronic and thermal Enthalpies -749.930380 Eh
Sum of electronic and thermal Free Energies -749.993096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5567 -2.9838 0.3633 3.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3423 -100.0410 -105.0165 3.5654 2.3302 1.4172

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