GENERAL INFO

Title: sm2-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H14NO2
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: -556.140451753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1938 -3.8277 0.3139 7.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0132 -44.2429 -60.7208 -15.9678 -3.5153 4.9698

JOB |

Energies

Energy Value Units
SCF Done: -556.140451753 Eh
Zero-point correction 0.221211 Eh
Thermal correction to Energy 0.235098 Eh
Thermal correction to Enthalpy 0.236042 Eh
Thermal correction to Gibbs Free Energy 0.179392 Eh
Sum of electronic and zero-point Energies -555.919240 Eh
Sum of electronic and thermal Energies -555.905354 Eh
Sum of electronic and thermal Enthalpies -555.904410 Eh
Sum of electronic and thermal Free Energies -555.961060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1938 -3.8277 0.3139 7.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0132 -44.2429 -60.7208 -15.9678 -3.5153 4.9698

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