GENERAL INFO

Title: 000256816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.699119081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4576 0.3964 1.2422 1.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6479 -78.8159 -73.2232 0.7031 -2.1569 -1.5836

JOB |

Energies

Energy Value Units
SCF Done: -521.699206606 Eh
Zero-point correction 0.276544 Eh
Thermal correction to Energy 0.288898 Eh
Thermal correction to Enthalpy 0.289842 Eh
Thermal correction to Gibbs Free Energy 0.238280 Eh
Sum of electronic and zero-point Energies -521.422663 Eh
Sum of electronic and thermal Energies -521.410309 Eh
Sum of electronic and thermal Enthalpies -521.409364 Eh
Sum of electronic and thermal Free Energies -521.460926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4484 -0.4959 -1.2095 1.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5938 -79.0108 -73.0150 -0.3516 2.2949 -1.0841

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