GENERAL INFO

Title: 000293671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO2
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: -753.884636543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9937 1.5306 -1.9836 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1694 -110.4465 -104.2970 -6.2802 1.9896 -1.0688

JOB |

Energies

Energy Value Units
SCF Done: -753.884469045 Eh
Zero-point correction 0.392417 Eh
Thermal correction to Energy 0.410855 Eh
Thermal correction to Enthalpy 0.411799 Eh
Thermal correction to Gibbs Free Energy 0.346893 Eh
Sum of electronic and zero-point Energies -753.492052 Eh
Sum of electronic and thermal Energies -753.473614 Eh
Sum of electronic and thermal Enthalpies -753.472670 Eh
Sum of electronic and thermal Free Energies -753.537576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7740 -2.7290 0.3114 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4695 -106.4938 -108.4055 5.2904 4.1194 -2.2406

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