GENERAL INFO

Title: 000221432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132852
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: -405.198806249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 1.9846 2.3998 4.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4696 -54.8774 -57.5314 7.9720 5.9868 -0.9346

JOB |

Energies

Energy Value Units
SCF Done: -405.198767714 Eh
Zero-point correction 0.212107 Eh
Thermal correction to Energy 0.223846 Eh
Thermal correction to Enthalpy 0.224790 Eh
Thermal correction to Gibbs Free Energy 0.172332 Eh
Sum of electronic and zero-point Energies -404.986660 Eh
Sum of electronic and thermal Energies -404.974922 Eh
Sum of electronic and thermal Enthalpies -404.973978 Eh
Sum of electronic and thermal Free Energies -405.026436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6409 2.3495 2.0555 4.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6691 -55.4327 -57.3297 9.0473 4.8326 -1.4867

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