GENERAL INFO

Title: /Gas Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28333
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: -670.387178649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1081 -3.7336 1.2565 5.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8832 -85.7792 -84.2688 -5.8249 0.2294 1.7294

JOB |

Energies

Energy Value Units
SCF Done: -670.387178649 Eh
Zero-point correction 0.241310 Eh
Thermal correction to Energy 0.256691 Eh
Thermal correction to Enthalpy 0.257635 Eh
Thermal correction to Gibbs Free Energy 0.195507 Eh
Sum of electronic and zero-point Energies -670.145868 Eh
Sum of electronic and thermal Energies -670.130488 Eh
Sum of electronic and thermal Enthalpies -670.129543 Eh
Sum of electronic and thermal Free Energies -670.191672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1081 -3.7336 1.2565 5.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8832 -85.7792 -84.2689 -5.8249 0.2294 1.7294

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