GENERAL INFO

Title: 000114443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 1 O 1
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: -681.043424735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 -0.7733 -4.2386 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0334 -103.0299 -108.0984 4.8391 24.1000 -4.2052

JOB |

Energies

Energy Value Units
SCF Done: -681.043415916 Eh
Zero-point correction 0.428612 Eh
Thermal correction to Energy 0.450235 Eh
Thermal correction to Enthalpy 0.451179 Eh
Thermal correction to Gibbs Free Energy 0.375650 Eh
Sum of electronic and zero-point Energies -680.614804 Eh
Sum of electronic and thermal Energies -680.593181 Eh
Sum of electronic and thermal Enthalpies -680.592237 Eh
Sum of electronic and thermal Free Energies -680.667766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4460 0.4619 -4.2841 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9927 -102.4253 -108.8742 3.0616 -24.4421 3.7104

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