GENERAL INFO

Title: 000111507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.758124142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3180 1.2685 1.8336 7.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2318 -98.3727 -109.7196 11.3477 12.9851 -0.5362

JOB |

Energies

Energy Value Units
SCF Done: -922.758148013 Eh
Zero-point correction 0.429968 Eh
Thermal correction to Energy 0.454375 Eh
Thermal correction to Enthalpy 0.455319 Eh
Thermal correction to Gibbs Free Energy 0.371522 Eh
Sum of electronic and zero-point Energies -922.328180 Eh
Sum of electronic and thermal Energies -922.303773 Eh
Sum of electronic and thermal Enthalpies -922.302829 Eh
Sum of electronic and thermal Free Energies -922.386626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7610 -1.5875 1.8646 8.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2684 -97.8999 -109.5508 12.2755 -13.1133 0.4221

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