GENERAL INFO

Title: 000293657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO
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: -679.920519137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7806 -1.0018 1.4578 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5488 -103.2744 -104.6852 -0.0962 0.0597 -0.0445

JOB |

Energies

Energy Value Units
SCF Done: -679.920486273 Eh
Zero-point correction 0.406108 Eh
Thermal correction to Energy 0.426394 Eh
Thermal correction to Enthalpy 0.427338 Eh
Thermal correction to Gibbs Free Energy 0.359406 Eh
Sum of electronic and zero-point Energies -679.514378 Eh
Sum of electronic and thermal Energies -679.494092 Eh
Sum of electronic and thermal Enthalpies -679.493148 Eh
Sum of electronic and thermal Free Energies -679.561080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 1.0068 1.4365 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5169 -103.2867 -104.7160 -0.1950 -0.0911 0.0026

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