GENERAL INFO

Title: sm2-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338102
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: -248.689047120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1445 -0.6459 0.6543 5.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2275 -27.4706 -27.4085 1.7099 1.8512 1.8427

JOB |

Energies

Energy Value Units
SCF Done: -248.689047120 Eh
Zero-point correction 0.113874 Eh
Thermal correction to Energy 0.120646 Eh
Thermal correction to Enthalpy 0.121590 Eh
Thermal correction to Gibbs Free Energy 0.084027 Eh
Sum of electronic and zero-point Energies -248.575173 Eh
Sum of electronic and thermal Energies -248.568401 Eh
Sum of electronic and thermal Enthalpies -248.567457 Eh
Sum of electronic and thermal Free Energies -248.605020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1445 -0.6459 0.6543 5.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2275 -27.4706 -27.4085 1.7099 1.8512 1.8427

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