GENERAL INFO

Title: 000288200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO
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: -520.568979286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6437 -0.9585 3.5025 3.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2476 -73.9758 -77.1978 0.7959 7.0184 3.9543

JOB |

Energies

Energy Value Units
SCF Done: -520.568982490 Eh
Zero-point correction 0.256773 Eh
Thermal correction to Energy 0.268247 Eh
Thermal correction to Enthalpy 0.269191 Eh
Thermal correction to Gibbs Free Energy 0.219260 Eh
Sum of electronic and zero-point Energies -520.312209 Eh
Sum of electronic and thermal Energies -520.300735 Eh
Sum of electronic and thermal Enthalpies -520.299791 Eh
Sum of electronic and thermal Free Energies -520.349722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2944 1.3405 3.4233 3.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5379 -74.0210 -77.0255 -1.8268 -7.8354 -1.8369

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