GENERAL INFO

Title: 000207704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -842.379502535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2434 -2.4119 0.9746 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7394 -111.5434 -117.9459 10.2028 4.0668 -2.3193

JOB |

Energies

Energy Value Units
SCF Done: -842.379507628 Eh
Zero-point correction 0.320290 Eh
Thermal correction to Energy 0.340316 Eh
Thermal correction to Enthalpy 0.341260 Eh
Thermal correction to Gibbs Free Energy 0.270201 Eh
Sum of electronic and zero-point Energies -842.059218 Eh
Sum of electronic and thermal Energies -842.039192 Eh
Sum of electronic and thermal Enthalpies -842.038248 Eh
Sum of electronic and thermal Free Energies -842.109307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2772 2.3706 -0.9972 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3629 -111.1248 -117.8256 -10.1820 -3.8494 -2.6451

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