GENERAL INFO

Title: sm0-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338149
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: -285.833904303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2184 -0.9168 -0.3065 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.7610 -27.0323 -22.4819 -1.8967 -2.3520 -0.1483

JOB |

Energies

Energy Value Units
SCF Done: -285.833904303 Eh
Zero-point correction 0.109431 Eh
Thermal correction to Energy 0.117602 Eh
Thermal correction to Enthalpy 0.118547 Eh
Thermal correction to Gibbs Free Energy 0.076852 Eh
Sum of electronic and zero-point Energies -285.724473 Eh
Sum of electronic and thermal Energies -285.716302 Eh
Sum of electronic and thermal Enthalpies -285.715358 Eh
Sum of electronic and thermal Free Energies -285.757052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2184 -0.9168 -0.3065 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.7610 -27.0323 -22.4819 -1.8967 -2.3520 -0.1483

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