GENERAL INFO

Title: 000290063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182887
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: -713.183024974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9805 1.8926 -0.4574 2.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5506 -109.1466 -96.5409 -1.9043 -1.1432 2.2641

JOB |

Energies

Energy Value Units
SCF Done: -713.183134743 Eh
Zero-point correction 0.329511 Eh
Thermal correction to Energy 0.344726 Eh
Thermal correction to Enthalpy 0.345670 Eh
Thermal correction to Gibbs Free Energy 0.288450 Eh
Sum of electronic and zero-point Energies -712.853624 Eh
Sum of electronic and thermal Energies -712.838409 Eh
Sum of electronic and thermal Enthalpies -712.837465 Eh
Sum of electronic and thermal Free Energies -712.894685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9512 1.8644 -0.6544 2.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1832 -108.6861 -97.0805 -1.6923 -1.0248 3.4545

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