GENERAL INFO

Title: 000213809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2
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: -790.688501431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0012 -0.7417 0.3602 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6137 -96.3333 -112.7354 5.1623 0.7687 -6.7424

JOB |

Energies

Energy Value Units
SCF Done: -790.688467020 Eh
Zero-point correction 0.372523 Eh
Thermal correction to Energy 0.393361 Eh
Thermal correction to Enthalpy 0.394305 Eh
Thermal correction to Gibbs Free Energy 0.317992 Eh
Sum of electronic and zero-point Energies -790.315944 Eh
Sum of electronic and thermal Energies -790.295107 Eh
Sum of electronic and thermal Enthalpies -790.294162 Eh
Sum of electronic and thermal Free Energies -790.370475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9941 0.7933 -0.2823 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1159 -95.4849 -113.8038 -5.4336 -1.0033 -5.2478

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