GENERAL INFO

Title: 000212536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2
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: -751.437061040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5645 0.0777 0.6667 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3275 -103.4066 -103.9468 0.9369 -1.1212 2.7284

JOB |

Energies

Energy Value Units
SCF Done: -751.437043728 Eh
Zero-point correction 0.345014 Eh
Thermal correction to Energy 0.364370 Eh
Thermal correction to Enthalpy 0.365314 Eh
Thermal correction to Gibbs Free Energy 0.293457 Eh
Sum of electronic and zero-point Energies -751.092029 Eh
Sum of electronic and thermal Energies -751.072674 Eh
Sum of electronic and thermal Enthalpies -751.071730 Eh
Sum of electronic and thermal Free Energies -751.143587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5667 -0.0928 -0.6594 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2004 -103.4599 -103.9991 -0.8463 0.7574 2.7435

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