GENERAL INFO

Title: 000241335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.893229049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2482 -1.8876 -0.0653 1.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0830 -86.1232 -72.5470 -3.7115 1.1020 -2.6060

JOB |

Energies

Energy Value Units
SCF Done: -596.893232538 Eh
Zero-point correction 0.279761 Eh
Thermal correction to Energy 0.294109 Eh
Thermal correction to Enthalpy 0.295053 Eh
Thermal correction to Gibbs Free Energy 0.239506 Eh
Sum of electronic and zero-point Energies -596.613472 Eh
Sum of electronic and thermal Energies -596.599124 Eh
Sum of electronic and thermal Enthalpies -596.598180 Eh
Sum of electronic and thermal Free Energies -596.653727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1509 1.8627 0.3689 1.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4282 -84.6934 -73.7162 4.0406 -0.5786 -4.4395

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