GENERAL INFO

Title: sm6-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H16NO4
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: -745.815845606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2845 -7.2681 0.4799 8.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5148 -39.2142 -82.9397 -18.5254 10.6919 4.4476

JOB |

Energies

Energy Value Units
SCF Done: -745.815845605 Eh
Zero-point correction 0.258736 Eh
Thermal correction to Energy 0.276063 Eh
Thermal correction to Enthalpy 0.277007 Eh
Thermal correction to Gibbs Free Energy 0.211641 Eh
Sum of electronic and zero-point Energies -745.557110 Eh
Sum of electronic and thermal Energies -745.539783 Eh
Sum of electronic and thermal Enthalpies -745.538839 Eh
Sum of electronic and thermal Free Energies -745.604205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2845 -7.2681 0.4799 8.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5148 -39.2142 -82.9397 -18.5254 10.6919 4.4476

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