GENERAL INFO

Title: L1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478437
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C14H19NO5
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 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: -973.969185198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6055 1.4913 -0.0179 1.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6034 -117.0477 -115.4564 6.5038 2.8326 -6.9141

JOB |

Energies

Energy Value Units
SCF Done: -973.969185198 Eh
Zero-point correction 0.320844 Eh
Thermal correction to Energy 0.345842 Eh
Thermal correction to Enthalpy 0.346897 Eh
Thermal correction to Gibbs Free Energy 0.262399 Eh
Sum of electronic and zero-point Energies -973.648341 Eh
Sum of electronic and thermal Energies -973.623343 Eh
Sum of electronic and thermal Enthalpies -973.622288 Eh
Sum of electronic and thermal Free Energies -973.706786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6055 1.4913 -0.0179 1.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6034 -117.0476 -115.4564 6.5038 2.8326 -6.9141

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