GENERAL INFO

Title: 000245414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152481
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: -829.061070408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7766 -2.8618 0.8166 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9447 -115.9567 -114.8932 -8.0755 -1.2302 -4.1158

JOB |

Energies

Energy Value Units
SCF Done: -829.061092171 Eh
Zero-point correction 0.392390 Eh
Thermal correction to Energy 0.415321 Eh
Thermal correction to Enthalpy 0.416265 Eh
Thermal correction to Gibbs Free Energy 0.337131 Eh
Sum of electronic and zero-point Energies -828.668702 Eh
Sum of electronic and thermal Energies -828.645771 Eh
Sum of electronic and thermal Enthalpies -828.644827 Eh
Sum of electronic and thermal Free Energies -828.723961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8429 2.9435 0.2911 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6049 -112.9655 -117.9740 6.4753 3.7161 -3.6638

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