GENERAL INFO

Title: 000259046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160546
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: -753.908635934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3590 1.4563 1.4854 2.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2056 -109.5158 -106.8064 1.0367 2.5399 -2.9917

JOB |

Energies

Energy Value Units
SCF Done: -753.908618222 Eh
Zero-point correction 0.392371 Eh
Thermal correction to Energy 0.412418 Eh
Thermal correction to Enthalpy 0.413362 Eh
Thermal correction to Gibbs Free Energy 0.341400 Eh
Sum of electronic and zero-point Energies -753.516247 Eh
Sum of electronic and thermal Energies -753.496200 Eh
Sum of electronic and thermal Enthalpies -753.495256 Eh
Sum of electronic and thermal Free Energies -753.567218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4174 1.5409 1.3380 2.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0855 -110.0124 -106.4765 1.4588 2.7266 -2.8430

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