GENERAL INFO

Title: sm0-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H10NO2
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: -325.140927700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4950 -0.5449 -0.8314 4.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.2038 -31.1026 -30.5314 -1.0613 -4.6333 -2.1575

JOB |

Energies

Energy Value Units
SCF Done: -325.140927700 Eh
Zero-point correction 0.138706 Eh
Thermal correction to Energy 0.148117 Eh
Thermal correction to Enthalpy 0.149061 Eh
Thermal correction to Gibbs Free Energy 0.103907 Eh
Sum of electronic and zero-point Energies -325.002222 Eh
Sum of electronic and thermal Energies -324.992811 Eh
Sum of electronic and thermal Enthalpies -324.991867 Eh
Sum of electronic and thermal Free Energies -325.037020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4950 -0.5449 -0.8314 4.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.2038 -31.1026 -30.5314 -1.0613 -4.6333 -2.1575

Report data Creative Commons License
This HTML file Creative Commons License