GENERAL INFO

Title: L1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478328
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: -973.938722016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 0.7763 -0.5972 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3899 -117.2901 -116.6379 3.1539 1.6065 -5.0792

JOB |

Energies

Energy Value Units
SCF Done: -973.938722016 Eh
Zero-point correction 0.321692 Eh
Thermal correction to Energy 0.346783 Eh
Thermal correction to Enthalpy 0.347838 Eh
Thermal correction to Gibbs Free Energy 0.262215 Eh
Sum of electronic and zero-point Energies -973.617030 Eh
Sum of electronic and thermal Energies -973.591939 Eh
Sum of electronic and thermal Enthalpies -973.590884 Eh
Sum of electronic and thermal Free Energies -973.676507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 0.7763 -0.5972 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3899 -117.2902 -116.6379 3.1540 1.6065 -5.0792

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