GENERAL INFO

Title: sm6-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H14NO3
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: -631.312695895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9420 -0.0065 1.1840 8.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9579 -54.7088 -65.5736 -4.9125 -5.1327 3.3260

JOB |

Energies

Energy Value Units
SCF Done: -631.312695895 Eh
Zero-point correction 0.225683 Eh
Thermal correction to Energy 0.240669 Eh
Thermal correction to Enthalpy 0.241613 Eh
Thermal correction to Gibbs Free Energy 0.182051 Eh
Sum of electronic and zero-point Energies -631.087013 Eh
Sum of electronic and thermal Energies -631.072027 Eh
Sum of electronic and thermal Enthalpies -631.071083 Eh
Sum of electronic and thermal Free Energies -631.130645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9420 -0.0065 1.1840 8.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9579 -54.7088 -65.5736 -4.9125 -5.1327 3.3260

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