GENERAL INFO

Title: sm2-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H16NO3
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: -670.643301073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9070 -5.6903 0.6030 8.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2550 -48.9794 -77.7009 -17.0584 10.9550 -3.3410

JOB |

Energies

Energy Value Units
SCF Done: -670.643301073 Eh
Zero-point correction 0.254462 Eh
Thermal correction to Energy 0.270551 Eh
Thermal correction to Enthalpy 0.271496 Eh
Thermal correction to Gibbs Free Energy 0.209952 Eh
Sum of electronic and zero-point Energies -670.388839 Eh
Sum of electronic and thermal Energies -670.372750 Eh
Sum of electronic and thermal Enthalpies -670.371805 Eh
Sum of electronic and thermal Free Energies -670.433349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9070 -5.6903 0.6030 8.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2550 -48.9794 -77.7009 -17.0584 10.9550 -3.3410

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