GENERAL INFO

Title: 000241051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148178
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: -715.590758821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2816 -1.0585 0.2473 1.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7587 -97.4422 -105.8090 -3.6576 -2.3258 5.2287

JOB |

Energies

Energy Value Units
SCF Done: -715.590769522 Eh
Zero-point correction 0.366446 Eh
Thermal correction to Energy 0.386350 Eh
Thermal correction to Enthalpy 0.387294 Eh
Thermal correction to Gibbs Free Energy 0.318348 Eh
Sum of electronic and zero-point Energies -715.224324 Eh
Sum of electronic and thermal Energies -715.204419 Eh
Sum of electronic and thermal Enthalpies -715.203475 Eh
Sum of electronic and thermal Free Energies -715.272421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3252 0.8429 -0.6667 1.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2366 -95.4900 -108.1390 4.5524 0.4936 0.1070

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