GENERAL INFO

Title: 000252477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO2
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: -755.089821422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 0.3778 -0.9188 0.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9106 -105.0155 -109.3337 1.4008 -9.6877 -1.7830

JOB |

Energies

Energy Value Units
SCF Done: -755.089825947 Eh
Zero-point correction 0.411008 Eh
Thermal correction to Energy 0.433654 Eh
Thermal correction to Enthalpy 0.434598 Eh
Thermal correction to Gibbs Free Energy 0.353548 Eh
Sum of electronic and zero-point Energies -754.678818 Eh
Sum of electronic and thermal Energies -754.656172 Eh
Sum of electronic and thermal Enthalpies -754.655228 Eh
Sum of electronic and thermal Free Energies -754.736278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 -0.5338 -0.8378 0.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8864 -104.5881 -109.7890 3.1841 9.3882 0.8587

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