GENERAL INFO

Title: 000206763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO
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: -715.613527359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4801 -0.2440 -1.1591 4.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6157 -101.4414 -100.4317 2.5280 3.4700 -3.0623

JOB |

Energies

Energy Value Units
SCF Done: -715.613624830 Eh
Zero-point correction 0.373355 Eh
Thermal correction to Energy 0.390912 Eh
Thermal correction to Enthalpy 0.391856 Eh
Thermal correction to Gibbs Free Energy 0.327010 Eh
Sum of electronic and zero-point Energies -715.240270 Eh
Sum of electronic and thermal Energies -715.222713 Eh
Sum of electronic and thermal Enthalpies -715.221769 Eh
Sum of electronic and thermal Free Energies -715.286614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4887 -0.1241 -1.1447 4.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3733 -99.2798 -102.6607 1.9372 -4.0373 2.7080

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