GENERAL INFO

Title: 000279639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175277
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: -714.374796121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 1.0626 0.6873 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9859 -99.1283 -106.3406 -0.6481 2.8076 -1.7133

JOB |

Energies

Energy Value Units
SCF Done: -714.374706360 Eh
Zero-point correction 0.348573 Eh
Thermal correction to Energy 0.366276 Eh
Thermal correction to Enthalpy 0.367220 Eh
Thermal correction to Gibbs Free Energy 0.300067 Eh
Sum of electronic and zero-point Energies -714.026133 Eh
Sum of electronic and thermal Energies -714.008430 Eh
Sum of electronic and thermal Enthalpies -714.007486 Eh
Sum of electronic and thermal Free Energies -714.074639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5915 2.2487 0.8474 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0604 -97.8799 -106.5709 -0.9825 -0.0913 -2.6444

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