GENERAL INFO

Title: 000252493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.695886865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6851 -0.3086 -1.0959 2.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2658 -92.6389 -74.8935 0.0530 0.2783 -1.2178

JOB |

Energies

Energy Value Units
SCF Done: -595.695907191 Eh
Zero-point correction 0.258407 Eh
Thermal correction to Energy 0.271926 Eh
Thermal correction to Enthalpy 0.272870 Eh
Thermal correction to Gibbs Free Energy 0.217580 Eh
Sum of electronic and zero-point Energies -595.437501 Eh
Sum of electronic and thermal Energies -595.423981 Eh
Sum of electronic and thermal Enthalpies -595.423037 Eh
Sum of electronic and thermal Free Energies -595.478327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5630 -0.6216 -1.1430 2.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3441 -92.6984 -75.2627 1.4572 0.2621 1.4714

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