GENERAL INFO

Title: 000046653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 3
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: -830.153027646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6948 -4.1522 0.2140 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0166 -113.6797 -108.7065 -37.5579 1.9691 0.0453

JOB |

Energies

Energy Value Units
SCF Done: -830.153025997 Eh
Zero-point correction 0.413687 Eh
Thermal correction to Energy 0.436746 Eh
Thermal correction to Enthalpy 0.437690 Eh
Thermal correction to Gibbs Free Energy 0.356800 Eh
Sum of electronic and zero-point Energies -829.739339 Eh
Sum of electronic and thermal Energies -829.716280 Eh
Sum of electronic and thermal Enthalpies -829.715336 Eh
Sum of electronic and thermal Free Energies -829.796226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6696 -4.1791 0.0876 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2107 -114.3775 -108.7073 -38.3368 0.8172 -0.1204

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