GENERAL INFO

Title: 000060272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 2 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: -695.973542051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7301 -2.5852 2.2298 3.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3993 -106.3765 -103.7432 2.6409 -1.6902 4.3562

JOB |

Energies

Energy Value Units
SCF Done: -695.973484909 Eh
Zero-point correction 0.394187 Eh
Thermal correction to Energy 0.415141 Eh
Thermal correction to Enthalpy 0.416085 Eh
Thermal correction to Gibbs Free Energy 0.344936 Eh
Sum of electronic and zero-point Energies -695.579298 Eh
Sum of electronic and thermal Energies -695.558344 Eh
Sum of electronic and thermal Enthalpies -695.557400 Eh
Sum of electronic and thermal Free Energies -695.628549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3030 -3.5018 0.8317 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9256 -109.5375 -100.8874 1.0732 -0.8576 1.9399

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