GENERAL INFO

Title: 000291066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182197
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: -713.236759122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6228 3.6644 0.1893 4.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7170 -109.0380 -101.6199 -1.9902 1.4339 -1.6176

JOB |

Energies

Energy Value Units
SCF Done: -713.236684516 Eh
Zero-point correction 0.329063 Eh
Thermal correction to Energy 0.345466 Eh
Thermal correction to Enthalpy 0.346410 Eh
Thermal correction to Gibbs Free Energy 0.280821 Eh
Sum of electronic and zero-point Energies -712.907622 Eh
Sum of electronic and thermal Energies -712.891218 Eh
Sum of electronic and thermal Enthalpies -712.890274 Eh
Sum of electronic and thermal Free Energies -712.955864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6425 3.1008 1.9451 4.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3576 -105.9609 -104.8741 -1.7863 0.8434 -4.1417

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