GENERAL INFO

Title: /Gas Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.519748172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2416 -2.9945 0.3398 4.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6735 -84.4066 -85.2810 -2.6926 -0.1789 0.8769

JOB |

Energies

Energy Value Units
SCF Done: -670.519748172 Eh
Zero-point correction 0.243895 Eh
Thermal correction to Energy 0.258598 Eh
Thermal correction to Enthalpy 0.259542 Eh
Thermal correction to Gibbs Free Energy 0.199908 Eh
Sum of electronic and zero-point Energies -670.275853 Eh
Sum of electronic and thermal Energies -670.261150 Eh
Sum of electronic and thermal Enthalpies -670.260206 Eh
Sum of electronic and thermal Free Energies -670.319840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2416 -2.9945 0.3398 4.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6736 -84.4066 -85.2810 -2.6925 -0.1789 0.8769

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