GENERAL INFO

Title: 000220025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128451
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: -596.829376399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9341 2.8486 -0.4076 3.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9638 -84.8248 -79.9688 -2.0639 4.7639 -0.4393

JOB |

Energies

Energy Value Units
SCF Done: -596.829517442 Eh
Zero-point correction 0.277810 Eh
Thermal correction to Energy 0.292441 Eh
Thermal correction to Enthalpy 0.293386 Eh
Thermal correction to Gibbs Free Energy 0.237571 Eh
Sum of electronic and zero-point Energies -596.551707 Eh
Sum of electronic and thermal Energies -596.537076 Eh
Sum of electronic and thermal Enthalpies -596.536132 Eh
Sum of electronic and thermal Free Energies -596.591946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9313 -2.8762 0.1221 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9817 -84.5432 -80.2721 -2.9418 -4.3596 1.4600

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