GENERAL INFO

Title: 000224949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130578
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: -714.387425991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8381 0.8353 0.0234 2.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0759 -103.5430 -104.2147 0.8225 0.5572 -1.9826

JOB |

Energies

Energy Value Units
SCF Done: -714.387484421 Eh
Zero-point correction 0.349095 Eh
Thermal correction to Energy 0.366351 Eh
Thermal correction to Enthalpy 0.367295 Eh
Thermal correction to Gibbs Free Energy 0.303880 Eh
Sum of electronic and zero-point Energies -714.038389 Eh
Sum of electronic and thermal Energies -714.021133 Eh
Sum of electronic and thermal Enthalpies -714.020189 Eh
Sum of electronic and thermal Free Energies -714.083604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8222 -0.7031 0.5148 2.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0686 -101.9980 -105.9911 0.3469 -0.9930 0.5251

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