GENERAL INFO

Title: 000213757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.369772299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3093 -0.9074 0.4138 1.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6841 -95.3034 -106.9323 1.6816 -5.7686 -2.5221

JOB |

Energies

Energy Value Units
SCF Done: -714.369741631 Eh
Zero-point correction 0.350417 Eh
Thermal correction to Energy 0.367349 Eh
Thermal correction to Enthalpy 0.368293 Eh
Thermal correction to Gibbs Free Energy 0.302678 Eh
Sum of electronic and zero-point Energies -714.019325 Eh
Sum of electronic and thermal Energies -714.002393 Eh
Sum of electronic and thermal Enthalpies -714.001449 Eh
Sum of electronic and thermal Free Energies -714.067064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2987 -0.9220 -0.4148 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8974 -95.2336 -107.3460 -2.1498 -5.5780 2.0733

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