GENERAL INFO

Title: 000247386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150033
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: -405.148003986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6340 -0.1749 -0.6039 1.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1436 -54.1447 -58.4927 -2.7018 3.7517 3.6782

JOB |

Energies

Energy Value Units
SCF Done: -405.148029741 Eh
Zero-point correction 0.213124 Eh
Thermal correction to Energy 0.223602 Eh
Thermal correction to Enthalpy 0.224546 Eh
Thermal correction to Gibbs Free Energy 0.177024 Eh
Sum of electronic and zero-point Energies -404.934906 Eh
Sum of electronic and thermal Energies -404.924428 Eh
Sum of electronic and thermal Enthalpies -404.923484 Eh
Sum of electronic and thermal Free Energies -404.971006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5670 0.0885 0.7758 1.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4827 -54.9098 -58.3921 2.7693 -3.1899 4.4223

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