GENERAL INFO

Title: sm2-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H14NO2
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: -594.193775902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1909 2.6739 0.8355 5.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8303 -41.6921 -68.6492 2.1117 2.3989 9.0278

JOB |

Energies

Energy Value Units
SCF Done: -594.193775902 Eh
Zero-point correction 0.228802 Eh
Thermal correction to Energy 0.242339 Eh
Thermal correction to Enthalpy 0.243283 Eh
Thermal correction to Gibbs Free Energy 0.188324 Eh
Sum of electronic and zero-point Energies -593.964974 Eh
Sum of electronic and thermal Energies -593.951437 Eh
Sum of electronic and thermal Enthalpies -593.950493 Eh
Sum of electronic and thermal Free Energies -594.005452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1909 2.6739 0.8355 5.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8303 -41.6921 -68.6492 2.1117 2.3989 9.0278

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