GENERAL INFO

Title: 000241356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.574447598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5791 4.1412 0.0671 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9732 -105.3154 -112.8317 -10.8532 -0.3291 0.2033

JOB |

Energies

Energy Value Units
SCF Done: -789.574448035 Eh
Zero-point correction 0.351587 Eh
Thermal correction to Energy 0.371641 Eh
Thermal correction to Enthalpy 0.372586 Eh
Thermal correction to Gibbs Free Energy 0.300234 Eh
Sum of electronic and zero-point Energies -789.222861 Eh
Sum of electronic and thermal Energies -789.202807 Eh
Sum of electronic and thermal Enthalpies -789.201862 Eh
Sum of electronic and thermal Free Energies -789.274214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5804 4.1412 -0.0059 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8877 -105.3410 -112.8371 12.2603 -0.0690 -0.0121

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