GENERAL INFO

Title: 000278563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176866
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: -596.865404979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6576 -2.1864 1.1447 2.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9122 -81.1789 -83.3053 7.9442 1.0646 -0.9211

JOB |

Energies

Energy Value Units
SCF Done: -596.865398878 Eh
Zero-point correction 0.281188 Eh
Thermal correction to Energy 0.294504 Eh
Thermal correction to Enthalpy 0.295448 Eh
Thermal correction to Gibbs Free Energy 0.242321 Eh
Sum of electronic and zero-point Energies -596.584211 Eh
Sum of electronic and thermal Energies -596.570895 Eh
Sum of electronic and thermal Enthalpies -596.569951 Eh
Sum of electronic and thermal Free Energies -596.623078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6448 2.1731 -1.1764 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0032 -81.3514 -83.2907 -7.9626 -0.9562 -0.8737

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