GENERAL INFO

Title: 000030273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -750.257622127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7662 -1.6759 1.9854 3.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3965 -92.2491 -107.4716 -4.3984 4.0513 0.1709

JOB |

Energies

Energy Value Units
SCF Done: -750.257570700 Eh
Zero-point correction 0.321483 Eh
Thermal correction to Energy 0.340265 Eh
Thermal correction to Enthalpy 0.341209 Eh
Thermal correction to Gibbs Free Energy 0.272051 Eh
Sum of electronic and zero-point Energies -749.936088 Eh
Sum of electronic and thermal Energies -749.917306 Eh
Sum of electronic and thermal Enthalpies -749.916362 Eh
Sum of electronic and thermal Free Energies -749.985519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 2.4531 1.9480 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5809 -96.2580 -106.1945 -0.6623 -2.9460 -1.9084

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