GENERAL INFO

Title: 3-cis-endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321484
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C16H20N2O5
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1106.89447780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4491 -2.4239 4.0945 5.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5870 -124.8827 -139.7752 -0.6739 -5.3037 -1.0511

JOB |

Energies

Energy Value Units
SCF Done: -1106.89447780 Eh
Zero-point correction 0.353370 Eh
Thermal correction to Energy 0.375107 Eh
Thermal correction to Enthalpy 0.376051 Eh
Thermal correction to Gibbs Free Energy 0.300503 Eh
Sum of electronic and zero-point Energies -1106.541108 Eh
Sum of electronic and thermal Energies -1106.519371 Eh
Sum of electronic and thermal Enthalpies -1106.518427 Eh
Sum of electronic and thermal Free Energies -1106.593975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4491 -2.4239 4.0945 5.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5870 -124.8827 -139.7752 -0.6739 -5.3037 -1.0511

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