GENERAL INFO

Title: sm3-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338082
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: -363.205595235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0236 -1.3270 -0.2144 7.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
6.7195 -39.1838 -32.9590 -0.9670 -3.8408 0.8967

JOB |

Energies

Energy Value Units
SCF Done: -363.205595235 Eh
Zero-point correction 0.143387 Eh
Thermal correction to Energy 0.153687 Eh
Thermal correction to Enthalpy 0.154631 Eh
Thermal correction to Gibbs Free Energy 0.106700 Eh
Sum of electronic and zero-point Energies -363.062208 Eh
Sum of electronic and thermal Energies -363.051908 Eh
Sum of electronic and thermal Enthalpies -363.050964 Eh
Sum of electronic and thermal Free Energies -363.098895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0236 -1.3270 -0.2144 7.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
6.7195 -39.1838 -32.9590 -0.9670 -3.8408 0.8967

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