GENERAL INFO

Title: sm7-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H14NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -366.614972512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9033 -0.2406 0.5608 8.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1035 -44.3709 -48.2781 2.7524 1.4717 1.3035

JOB |

Energies

Energy Value Units
SCF Done: -366.614972512 Eh
Zero-point correction 0.198876 Eh
Thermal correction to Energy 0.209419 Eh
Thermal correction to Enthalpy 0.210363 Eh
Thermal correction to Gibbs Free Energy 0.163763 Eh
Sum of electronic and zero-point Energies -366.416097 Eh
Sum of electronic and thermal Energies -366.405553 Eh
Sum of electronic and thermal Enthalpies -366.404609 Eh
Sum of electronic and thermal Free Energies -366.451210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9033 -0.2406 0.5608 8.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1035 -44.3709 -48.2781 2.7524 1.4717 1.3035

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