GENERAL INFO

Title: 000220970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133005
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: -405.128604060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6931 -0.5495 -0.0118 0.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4623 -55.1162 -57.8117 2.4617 -0.2082 -0.7918

JOB |

Energies

Energy Value Units
SCF Done: -405.128609522 Eh
Zero-point correction 0.208885 Eh
Thermal correction to Energy 0.220634 Eh
Thermal correction to Enthalpy 0.221578 Eh
Thermal correction to Gibbs Free Energy 0.171968 Eh
Sum of electronic and zero-point Energies -404.919724 Eh
Sum of electronic and thermal Energies -404.907975 Eh
Sum of electronic and thermal Enthalpies -404.907031 Eh
Sum of electronic and thermal Free Energies -404.956641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6925 0.5469 -0.0620 0.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4965 -55.3585 -57.5755 -2.3850 0.5302 -1.1200

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