GENERAL INFO

Title: 000296280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2
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: -828.781385015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5841 -0.8516 -1.3231 1.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6760 -116.8630 -112.5407 7.6236 -0.3488 2.0421

JOB |

Energies

Energy Value Units
SCF Done: -828.781270950 Eh
Zero-point correction 0.378064 Eh
Thermal correction to Energy 0.398800 Eh
Thermal correction to Enthalpy 0.399744 Eh
Thermal correction to Gibbs Free Energy 0.326341 Eh
Sum of electronic and zero-point Energies -828.403207 Eh
Sum of electronic and thermal Energies -828.382471 Eh
Sum of electronic and thermal Enthalpies -828.381527 Eh
Sum of electronic and thermal Free Energies -828.454930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8304 1.0046 -1.0567 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2074 -118.0943 -113.8375 4.2293 1.7460 -3.2793

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