GENERAL INFO

Title: sm0-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338145
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: -363.210800828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8811 -0.5913 0.0200 2.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.9945 -32.0795 -38.7279 -4.9715 -0.4486 2.2086

JOB |

Energies

Energy Value Units
SCF Done: -363.210800828 Eh
Zero-point correction 0.144167 Eh
Thermal correction to Energy 0.153701 Eh
Thermal correction to Enthalpy 0.154645 Eh
Thermal correction to Gibbs Free Energy 0.109359 Eh
Sum of electronic and zero-point Energies -363.066634 Eh
Sum of electronic and thermal Energies -363.057100 Eh
Sum of electronic and thermal Enthalpies -363.056156 Eh
Sum of electronic and thermal Free Energies -363.101442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8811 -0.5913 0.0200 2.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.9945 -32.0795 -38.7279 -4.9715 -0.4486 2.2086

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