GENERAL INFO

Title: sm1-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H12NO2
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: -364.461281773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3314 -0.5163 -0.5486 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4140 -34.9806 -37.6939 -1.2797 -1.4310 -2.5356

JOB |

Energies

Energy Value Units
SCF Done: -364.461281773 Eh
Zero-point correction 0.167130 Eh
Thermal correction to Energy 0.178007 Eh
Thermal correction to Enthalpy 0.178951 Eh
Thermal correction to Gibbs Free Energy 0.130362 Eh
Sum of electronic and zero-point Energies -364.294152 Eh
Sum of electronic and thermal Energies -364.283275 Eh
Sum of electronic and thermal Enthalpies -364.282331 Eh
Sum of electronic and thermal Free Energies -364.330920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3314 -0.5163 -0.5486 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4140 -34.9806 -37.6939 -1.2797 -1.4310 -2.5356

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