GENERAL INFO

Title: 000241953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146749
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: -904.172632556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4277 0.2529 -0.7509 1.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1457 -115.3596 -116.2011 -6.5302 2.7125 -4.0438

JOB |

Energies

Energy Value Units
SCF Done: -904.172643192 Eh
Zero-point correction 0.396161 Eh
Thermal correction to Energy 0.420282 Eh
Thermal correction to Enthalpy 0.421226 Eh
Thermal correction to Gibbs Free Energy 0.336667 Eh
Sum of electronic and zero-point Energies -903.776483 Eh
Sum of electronic and thermal Energies -903.752362 Eh
Sum of electronic and thermal Enthalpies -903.751417 Eh
Sum of electronic and thermal Free Energies -903.835977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4153 -0.2900 0.7602 1.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4790 -114.2037 -117.3124 7.1859 -1.7641 -3.7108

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