GENERAL INFO

Title: 000206747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123876
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: -753.879595228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1134 -0.5422 -1.1948 1.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7290 -108.5270 -106.1154 -1.9485 1.9600 -1.5949

JOB |

Energies

Energy Value Units
SCF Done: -753.879541556 Eh
Zero-point correction 0.391127 Eh
Thermal correction to Energy 0.410258 Eh
Thermal correction to Enthalpy 0.411202 Eh
Thermal correction to Gibbs Free Energy 0.342601 Eh
Sum of electronic and zero-point Energies -753.488414 Eh
Sum of electronic and thermal Energies -753.469284 Eh
Sum of electronic and thermal Enthalpies -753.468340 Eh
Sum of electronic and thermal Free Energies -753.536940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1182 1.2989 0.1851 1.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7092 -107.3291 -107.4915 1.2527 -2.4187 -2.0404

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