GENERAL INFO

Title: sm1-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C2H6NO
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: -209.380563380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1032 -1.3729 -0.1687 3.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2314 -22.3324 -20.1726 0.5117 -1.6552 0.9074

JOB |

Energies

Energy Value Units
SCF Done: -209.380563380 Eh
Zero-point correction 0.084883 Eh
Thermal correction to Energy 0.090363 Eh
Thermal correction to Enthalpy 0.091308 Eh
Thermal correction to Gibbs Free Energy 0.057531 Eh
Sum of electronic and zero-point Energies -209.295680 Eh
Sum of electronic and thermal Energies -209.290200 Eh
Sum of electronic and thermal Enthalpies -209.289256 Eh
Sum of electronic and thermal Free Energies -209.323033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1032 -1.3729 -0.1687 3.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2314 -22.3324 -20.1726 0.5117 -1.6552 0.9074

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