GENERAL INFO

Title: 000249207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153507
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: -596.892160595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4606 -0.9404 -1.4268 2.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0541 -87.8042 -79.2273 4.9675 -4.8203 4.4113

JOB |

Energies

Energy Value Units
SCF Done: -596.892184872 Eh
Zero-point correction 0.276702 Eh
Thermal correction to Energy 0.292970 Eh
Thermal correction to Enthalpy 0.293914 Eh
Thermal correction to Gibbs Free Energy 0.231571 Eh
Sum of electronic and zero-point Energies -596.615483 Eh
Sum of electronic and thermal Energies -596.599215 Eh
Sum of electronic and thermal Enthalpies -596.598271 Eh
Sum of electronic and thermal Free Energies -596.660614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0078 1.5258 1.6170 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4767 -84.2581 -78.7012 -8.1313 4.8548 0.3223

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