GENERAL INFO

Title: 000216185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126861
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: -713.182140972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9906 1.5177 -0.0855 1.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0091 -103.9536 -96.7761 6.8363 -1.9814 -1.3089

JOB |

Energies

Energy Value Units
SCF Done: -713.182009011 Eh
Zero-point correction 0.329945 Eh
Thermal correction to Energy 0.345080 Eh
Thermal correction to Enthalpy 0.346025 Eh
Thermal correction to Gibbs Free Energy 0.285430 Eh
Sum of electronic and zero-point Energies -712.852064 Eh
Sum of electronic and thermal Energies -712.836929 Eh
Sum of electronic and thermal Enthalpies -712.835984 Eh
Sum of electronic and thermal Free Energies -712.896579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9937 -0.9063 1.2183 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7051 -100.9952 -99.5922 -3.1358 6.8040 3.8183

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