GENERAL INFO

Title: sm2-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H12NO
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: -365.389222556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0450 -3.1867 0.2204 3.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2875 -24.6428 -45.3846 -6.2385 -0.7209 0.6612

JOB |

Energies

Energy Value Units
SCF Done: -365.389222556 Eh
Zero-point correction 0.176840 Eh
Thermal correction to Energy 0.186235 Eh
Thermal correction to Enthalpy 0.187179 Eh
Thermal correction to Gibbs Free Energy 0.142972 Eh
Sum of electronic and zero-point Energies -365.212382 Eh
Sum of electronic and thermal Energies -365.202988 Eh
Sum of electronic and thermal Enthalpies -365.202043 Eh
Sum of electronic and thermal Free Energies -365.246251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0450 -3.1867 0.2204 3.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2875 -24.6428 -45.3846 -6.2385 -0.7209 0.6612

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