GENERAL INFO

Title: 1-cis-endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321488
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H12N2O5
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: -949.703477724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3316 -5.0202 -2.0897 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0465 -109.4317 -108.8371 -17.5452 2.1959 -2.9596

JOB |

Energies

Energy Value Units
SCF Done: -949.703477724 Eh
Zero-point correction 0.239636 Eh
Thermal correction to Energy 0.256192 Eh
Thermal correction to Enthalpy 0.257136 Eh
Thermal correction to Gibbs Free Energy 0.191421 Eh
Sum of electronic and zero-point Energies -949.463842 Eh
Sum of electronic and thermal Energies -949.447286 Eh
Sum of electronic and thermal Enthalpies -949.446341 Eh
Sum of electronic and thermal Free Energies -949.512057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3316 -5.0202 -2.0897 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0465 -109.4317 -108.8371 -17.5452 2.1959 -2.9596

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