GENERAL INFO

Title: 000201390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 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: -715.599329230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6630 -1.3576 -0.2411 1.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4659 -100.9417 -109.0089 3.3281 0.6543 2.0839

JOB |

Energies

Energy Value Units
SCF Done: -715.599354249 Eh
Zero-point correction 0.368369 Eh
Thermal correction to Energy 0.388907 Eh
Thermal correction to Enthalpy 0.389851 Eh
Thermal correction to Gibbs Free Energy 0.315875 Eh
Sum of electronic and zero-point Energies -715.230985 Eh
Sum of electronic and thermal Energies -715.210447 Eh
Sum of electronic and thermal Enthalpies -715.209503 Eh
Sum of electronic and thermal Free Energies -715.283479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6389 -1.3901 -0.0185 1.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2823 -100.2444 -109.4894 -4.0557 -0.1615 -0.3176

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