GENERAL INFO

Title: 000032507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19556
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: -794.316108638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1339 -0.4920 2.6570 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5576 -112.4577 -122.0307 0.0043 1.5738 1.9822

JOB |

Energies

Energy Value Units
SCF Done: -794.316052726 Eh
Zero-point correction 0.437344 Eh
Thermal correction to Energy 0.461441 Eh
Thermal correction to Enthalpy 0.462386 Eh
Thermal correction to Gibbs Free Energy 0.379951 Eh
Sum of electronic and zero-point Energies -793.878709 Eh
Sum of electronic and thermal Energies -793.854611 Eh
Sum of electronic and thermal Enthalpies -793.853667 Eh
Sum of electronic and thermal Free Energies -793.936102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1564 0.6601 2.6102 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6898 -112.6994 -121.8655 0.1280 -1.8996 -2.5611

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