GENERAL INFO

Title: 000101563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 N 1 O 2
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: -794.290931754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6409 10.1653 -2.3096 10.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3437 -126.2689 -115.0536 -41.6162 13.4370 1.2593

JOB |

Energies

Energy Value Units
SCF Done: -794.290864581 Eh
Zero-point correction 0.438833 Eh
Thermal correction to Energy 0.461354 Eh
Thermal correction to Enthalpy 0.462298 Eh
Thermal correction to Gibbs Free Energy 0.384243 Eh
Sum of electronic and zero-point Energies -793.852032 Eh
Sum of electronic and thermal Energies -793.829510 Eh
Sum of electronic and thermal Enthalpies -793.828566 Eh
Sum of electronic and thermal Free Energies -793.906622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8578 -10.2458 -1.5822 10.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1419 -129.4694 -114.6045 -42.4003 -10.8236 0.0232

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