GENERAL INFO

Title: 000222010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO4
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: -904.080671665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3017 2.8317 4.7051 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6740 -121.7223 -119.5656 -11.2910 -22.9960 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -904.080657395 Eh
Zero-point correction 0.397449 Eh
Thermal correction to Energy 0.418961 Eh
Thermal correction to Enthalpy 0.419905 Eh
Thermal correction to Gibbs Free Energy 0.344433 Eh
Sum of electronic and zero-point Energies -903.683209 Eh
Sum of electronic and thermal Energies -903.661697 Eh
Sum of electronic and thermal Enthalpies -903.660753 Eh
Sum of electronic and thermal Free Energies -903.736225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 -2.5802 4.8472 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5362 -121.6020 -119.8775 -10.3339 23.9781 0.0476

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