GENERAL INFO

Title: 000084938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 3 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: -863.280711638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8976 0.1561 2.6449 2.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0520 -97.8770 -121.2372 9.5083 11.2518 -0.1768

JOB |

Energies

Energy Value Units
SCF Done: -863.280793387 Eh
Zero-point correction 0.405959 Eh
Thermal correction to Energy 0.426278 Eh
Thermal correction to Enthalpy 0.427222 Eh
Thermal correction to Gibbs Free Energy 0.357167 Eh
Sum of electronic and zero-point Energies -862.874835 Eh
Sum of electronic and thermal Energies -862.854516 Eh
Sum of electronic and thermal Enthalpies -862.853571 Eh
Sum of electronic and thermal Free Energies -862.923627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9055 0.3421 2.6245 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3571 -96.4157 -121.3425 7.4147 10.8770 -0.2399

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