GENERAL INFO

Title: 000245408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.271142699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9954 -0.7364 -2.5319 3.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0951 -101.2259 -105.1478 0.2603 6.9304 0.3130

JOB |

Energies

Energy Value Units
SCF Done: -750.271095685 Eh
Zero-point correction 0.324564 Eh
Thermal correction to Energy 0.342181 Eh
Thermal correction to Enthalpy 0.343125 Eh
Thermal correction to Gibbs Free Energy 0.277610 Eh
Sum of electronic and zero-point Energies -749.946532 Eh
Sum of electronic and thermal Energies -749.928915 Eh
Sum of electronic and thermal Enthalpies -749.927971 Eh
Sum of electronic and thermal Free Energies -749.993486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1003 0.1742 2.5081 3.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2246 -101.4419 -104.0980 -0.4172 -6.9866 1.1481

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