GENERAL INFO

Title: sm1-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C2H8NO2
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: -285.835303114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1570 -1.2883 -0.2985 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
1.1073 -27.4285 -21.1460 1.1284 -3.0180 -0.4514

JOB |

Energies

Energy Value Units
SCF Done: -285.835303114 Eh
Zero-point correction 0.109262 Eh
Thermal correction to Energy 0.117507 Eh
Thermal correction to Enthalpy 0.118451 Eh
Thermal correction to Gibbs Free Energy 0.076914 Eh
Sum of electronic and zero-point Energies -285.726041 Eh
Sum of electronic and thermal Energies -285.717796 Eh
Sum of electronic and thermal Enthalpies -285.716852 Eh
Sum of electronic and thermal Free Energies -285.758389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1570 -1.2883 -0.2985 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
1.1073 -27.4285 -21.1460 1.1284 -3.0180 -0.4514

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