GENERAL INFO

Title: 000223594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131676
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: -521.688876780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3984 -0.0443 -0.2617 1.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2760 -76.2332 -74.5053 0.8119 1.8327 0.5658

JOB |

Energies

Energy Value Units
SCF Done: -521.688866481 Eh
Zero-point correction 0.273889 Eh
Thermal correction to Energy 0.287393 Eh
Thermal correction to Enthalpy 0.288337 Eh
Thermal correction to Gibbs Free Energy 0.234623 Eh
Sum of electronic and zero-point Energies -521.414977 Eh
Sum of electronic and thermal Energies -521.401474 Eh
Sum of electronic and thermal Enthalpies -521.400530 Eh
Sum of electronic and thermal Free Energies -521.454243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 0.0324 -0.2852 1.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4484 -76.2622 -74.4187 0.7908 -1.8349 -0.5391

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