GENERAL INFO

Title: 000297794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.237682559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7493 -3.4595 0.6851 3.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3302 -107.8130 -102.7512 -9.8178 -3.1683 -1.9111

JOB |

Energies

Energy Value Units
SCF Done: -713.237638258 Eh
Zero-point correction 0.328379 Eh
Thermal correction to Energy 0.344846 Eh
Thermal correction to Enthalpy 0.345790 Eh
Thermal correction to Gibbs Free Energy 0.282525 Eh
Sum of electronic and zero-point Energies -712.909259 Eh
Sum of electronic and thermal Energies -712.892793 Eh
Sum of electronic and thermal Enthalpies -712.891848 Eh
Sum of electronic and thermal Free Energies -712.955113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7769 3.4759 0.5067 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1480 -107.6505 -102.9804 -10.5024 3.4981 2.2439

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