GENERAL INFO

Title: 000244663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.186815725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3144 0.8780 2.8233 4.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5946 -55.3915 -55.1039 2.1057 9.3357 -2.6674

JOB |

Energies

Energy Value Units
SCF Done: -405.186799880 Eh
Zero-point correction 0.212398 Eh
Thermal correction to Energy 0.223895 Eh
Thermal correction to Enthalpy 0.224839 Eh
Thermal correction to Gibbs Free Energy 0.172725 Eh
Sum of electronic and zero-point Energies -404.974402 Eh
Sum of electronic and thermal Energies -404.962905 Eh
Sum of electronic and thermal Enthalpies -404.961961 Eh
Sum of electronic and thermal Free Energies -405.014075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2834 -0.7827 2.8869 4.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8887 -52.7564 -58.0812 -3.1399 9.5052 -1.2680

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