GENERAL INFO

Title: 000245410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO2
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: -752.712122067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1253 -1.3655 0.0005 2.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7669 -99.6228 -104.2881 -5.1862 0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -752.712229009 Eh
Zero-point correction 0.373467 Eh
Thermal correction to Energy 0.390955 Eh
Thermal correction to Enthalpy 0.391899 Eh
Thermal correction to Gibbs Free Energy 0.328293 Eh
Sum of electronic and zero-point Energies -752.338762 Eh
Sum of electronic and thermal Energies -752.321274 Eh
Sum of electronic and thermal Enthalpies -752.320330 Eh
Sum of electronic and thermal Free Energies -752.383936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0677 -1.4511 -0.0001 2.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3711 -100.0486 -104.2875 5.4289 0.0003 -0.0007

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