GENERAL INFO

Title: sm0-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338148
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: -209.379736444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8562 -1.1160 -0.0005 2.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1353 -21.0481 -20.0154 -4.5051 -0.0007 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -209.379736444 Eh
Zero-point correction 0.084627 Eh
Thermal correction to Energy 0.090206 Eh
Thermal correction to Enthalpy 0.091150 Eh
Thermal correction to Gibbs Free Energy 0.056597 Eh
Sum of electronic and zero-point Energies -209.295109 Eh
Sum of electronic and thermal Energies -209.289531 Eh
Sum of electronic and thermal Enthalpies -209.288587 Eh
Sum of electronic and thermal Free Energies -209.323139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8562 -1.1160 -0.0005 2.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1353 -21.0481 -20.0154 -4.5051 -0.0007 0.0012

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