GENERAL INFO

Title: sm1-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H10NO2
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: -363.184688264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7222 -3.7324 -0.9564 6.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9610 -27.0743 -37.1814 -9.6438 -1.8867 2.0030

JOB |

Energies

Energy Value Units
SCF Done: -363.184688264 Eh
Zero-point correction 0.146382 Eh
Thermal correction to Energy 0.155684 Eh
Thermal correction to Enthalpy 0.156629 Eh
Thermal correction to Gibbs Free Energy 0.112695 Eh
Sum of electronic and zero-point Energies -363.038307 Eh
Sum of electronic and thermal Energies -363.029004 Eh
Sum of electronic and thermal Enthalpies -363.028060 Eh
Sum of electronic and thermal Free Energies -363.071993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7222 -3.7324 -0.9564 6.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9610 -27.0743 -37.1814 -9.6438 -1.8867 2.0030

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