GENERAL INFO

Title: prod6-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H6NO
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: -247.487099485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.5704 -1.1573 5.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0776 3.4808 -25.0701 -0.0005 0.0002 -5.0081

JOB |

Energies

Energy Value Units
SCF Done: -247.487099485 Eh
Zero-point correction 0.090632 Eh
Thermal correction to Energy 0.096877 Eh
Thermal correction to Enthalpy 0.097822 Eh
Thermal correction to Gibbs Free Energy 0.060483 Eh
Sum of electronic and zero-point Energies -247.396467 Eh
Sum of electronic and thermal Energies -247.390222 Eh
Sum of electronic and thermal Enthalpies -247.389278 Eh
Sum of electronic and thermal Free Energies -247.426617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.5704 -1.1573 5.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0776 3.4808 -25.0701 -0.0005 0.0002 -5.0081

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