GENERAL INFO

Title: 000254729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.358950279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3811 -0.0567 0.6600 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9079 -122.6495 -105.2452 0.0202 -2.7229 3.1146

JOB |

Energies

Energy Value Units
SCF Done: -788.358929723 Eh
Zero-point correction 0.331877 Eh
Thermal correction to Energy 0.349035 Eh
Thermal correction to Enthalpy 0.349979 Eh
Thermal correction to Gibbs Free Energy 0.286165 Eh
Sum of electronic and zero-point Energies -788.027053 Eh
Sum of electronic and thermal Energies -788.009895 Eh
Sum of electronic and thermal Enthalpies -788.008951 Eh
Sum of electronic and thermal Free Energies -788.072765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3803 0.0641 -0.6616 1.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5138 -121.4600 -106.4085 0.9144 -2.6789 -5.4054

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