GENERAL INFO

Title: 000226285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146787
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: -405.201538635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3801 3.5282 -1.0923 3.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8179 -59.1486 -56.8440 -7.9072 0.8996 0.5220

JOB |

Energies

Energy Value Units
SCF Done: -405.201541935 Eh
Zero-point correction 0.210629 Eh
Thermal correction to Energy 0.222433 Eh
Thermal correction to Enthalpy 0.223377 Eh
Thermal correction to Gibbs Free Energy 0.172865 Eh
Sum of electronic and zero-point Energies -404.990913 Eh
Sum of electronic and thermal Energies -404.979109 Eh
Sum of electronic and thermal Enthalpies -404.978165 Eh
Sum of electronic and thermal Free Energies -405.028676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2892 3.6984 -0.4550 3.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5018 -60.0128 -56.7184 -8.1784 -0.4183 -0.3837

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