GENERAL INFO

Title: 000291445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181849
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: -405.201004709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6849 0.4995 -3.5660 3.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8379 -56.2888 -59.1144 -0.8767 -7.5087 2.2285

JOB |

Energies

Energy Value Units
SCF Done: -405.200856744 Eh
Zero-point correction 0.210491 Eh
Thermal correction to Energy 0.221672 Eh
Thermal correction to Enthalpy 0.222616 Eh
Thermal correction to Gibbs Free Energy 0.173290 Eh
Sum of electronic and zero-point Energies -404.990366 Eh
Sum of electronic and thermal Energies -404.979185 Eh
Sum of electronic and thermal Enthalpies -404.978240 Eh
Sum of electronic and thermal Free Energies -405.027566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8252 1.3129 3.2788 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0679 -57.0660 -58.3864 -1.4477 -8.0978 -0.8957

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