GENERAL INFO

Title: 000289229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO3
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: -829.007046963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6761 1.1745 -1.9548 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2160 -106.9927 -111.1309 -3.0500 2.4901 0.6085

JOB |

Energies

Energy Value Units
SCF Done: -829.007033272 Eh
Zero-point correction 0.391685 Eh
Thermal correction to Energy 0.413831 Eh
Thermal correction to Enthalpy 0.414775 Eh
Thermal correction to Gibbs Free Energy 0.337806 Eh
Sum of electronic and zero-point Energies -828.615349 Eh
Sum of electronic and thermal Energies -828.593202 Eh
Sum of electronic and thermal Enthalpies -828.592258 Eh
Sum of electronic and thermal Free Energies -828.669228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3141 1.4213 2.3897 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6825 -110.4207 -108.7400 -1.0887 -3.0088 -2.0674

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