GENERAL INFO

Title: 000017866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 3 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: -790.460443425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5604 0.0678 2.8625 2.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8436 -112.3678 -117.8171 1.1459 -0.9895 -3.5360

JOB |

Energies

Energy Value Units
SCF Done: -790.460505850 Eh
Zero-point correction 0.439115 Eh
Thermal correction to Energy 0.462507 Eh
Thermal correction to Enthalpy 0.463452 Eh
Thermal correction to Gibbs Free Energy 0.382486 Eh
Sum of electronic and zero-point Energies -790.021391 Eh
Sum of electronic and thermal Energies -789.997998 Eh
Sum of electronic and thermal Enthalpies -789.997054 Eh
Sum of electronic and thermal Free Energies -790.078020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5660 0.0616 -2.8613 2.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0168 -111.9694 -118.2647 -1.2094 0.6692 -3.4919

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