GENERAL INFO

Title: 000059658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 1 O 4
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: -906.501902538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5347 0.1532 -2.1793 2.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7472 -109.4804 -115.6624 -3.4319 5.0518 0.5389

JOB |

Energies

Energy Value Units
SCF Done: -906.501855454 Eh
Zero-point correction 0.439981 Eh
Thermal correction to Energy 0.465320 Eh
Thermal correction to Enthalpy 0.466265 Eh
Thermal correction to Gibbs Free Energy 0.382027 Eh
Sum of electronic and zero-point Energies -906.061874 Eh
Sum of electronic and thermal Energies -906.036535 Eh
Sum of electronic and thermal Enthalpies -906.035591 Eh
Sum of electronic and thermal Free Energies -906.119829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4231 0.0796 2.2575 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2636 -109.3581 -116.2168 3.0716 5.5328 -0.5114

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