GENERAL INFO

Title: sm1-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H8NO
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: -248.702684525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1494 -0.0075 -0.0061 3.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4608 -25.6035 -25.9494 5.0388 -0.0202 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -248.702684525 Eh
Zero-point correction 0.112870 Eh
Thermal correction to Energy 0.120006 Eh
Thermal correction to Enthalpy 0.120950 Eh
Thermal correction to Gibbs Free Energy 0.082237 Eh
Sum of electronic and zero-point Energies -248.589815 Eh
Sum of electronic and thermal Energies -248.582679 Eh
Sum of electronic and thermal Enthalpies -248.581735 Eh
Sum of electronic and thermal Free Energies -248.620448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1494 -0.0075 -0.0061 3.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4608 -25.6035 -25.9494 5.0388 -0.0202 -0.0024

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