GENERAL INFO

Title: sm2-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H12NO2
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: -364.461795385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2365 -0.2666 -0.6870 5.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4506 -33.6462 -37.3825 3.9972 -3.2226 -2.9647

JOB |

Energies

Energy Value Units
SCF Done: -364.461795385 Eh
Zero-point correction 0.166824 Eh
Thermal correction to Energy 0.177865 Eh
Thermal correction to Enthalpy 0.178809 Eh
Thermal correction to Gibbs Free Energy 0.129987 Eh
Sum of electronic and zero-point Energies -364.294972 Eh
Sum of electronic and thermal Energies -364.283930 Eh
Sum of electronic and thermal Enthalpies -364.282986 Eh
Sum of electronic and thermal Free Energies -364.331809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2365 -0.2666 -0.6870 5.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4506 -33.6462 -37.3825 3.9972 -3.2226 -2.9647

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