GENERAL INFO

Title: 000239870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153639
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: -596.868538219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3481 -0.2013 -0.8219 1.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7000 -82.8958 -83.1128 3.8112 -4.3291 3.5913

JOB |

Energies

Energy Value Units
SCF Done: -596.868539265 Eh
Zero-point correction 0.276792 Eh
Thermal correction to Energy 0.292168 Eh
Thermal correction to Enthalpy 0.293112 Eh
Thermal correction to Gibbs Free Energy 0.234031 Eh
Sum of electronic and zero-point Energies -596.591747 Eh
Sum of electronic and thermal Energies -596.576372 Eh
Sum of electronic and thermal Enthalpies -596.575427 Eh
Sum of electronic and thermal Free Energies -596.634509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3611 -0.1546 0.8104 1.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6656 -83.1741 -82.9916 -3.5476 -4.3670 -3.6820

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