GENERAL INFO

Title: sm0-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: CH6NO2
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: -246.511634409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4643 -1.3693 -0.2637 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
1.0536 -21.2300 -16.7971 0.5731 -1.1774 0.9869

JOB |

Energies

Energy Value Units
SCF Done: -246.511634409 Eh
Zero-point correction 0.080574 Eh
Thermal correction to Energy 0.087276 Eh
Thermal correction to Enthalpy 0.088220 Eh
Thermal correction to Gibbs Free Energy 0.050523 Eh
Sum of electronic and zero-point Energies -246.431061 Eh
Sum of electronic and thermal Energies -246.424358 Eh
Sum of electronic and thermal Enthalpies -246.423414 Eh
Sum of electronic and thermal Free Energies -246.461112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4643 -1.3693 -0.2637 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
1.0536 -21.2300 -16.7971 0.5731 -1.1774 0.9869

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