GENERAL INFO

Title: 1-endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321487
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: -949.707973523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7305 -2.8743 -0.4630 9.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1488 -105.5341 -113.6413 1.3659 7.1748 4.1618

JOB |

Energies

Energy Value Units
SCF Done: -949.707973523 Eh
Zero-point correction 0.240245 Eh
Thermal correction to Energy 0.256478 Eh
Thermal correction to Enthalpy 0.257422 Eh
Thermal correction to Gibbs Free Energy 0.193731 Eh
Sum of electronic and zero-point Energies -949.467728 Eh
Sum of electronic and thermal Energies -949.451495 Eh
Sum of electronic and thermal Enthalpies -949.450551 Eh
Sum of electronic and thermal Free Energies -949.514242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7305 -2.8743 -0.4630 9.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1488 -105.5341 -113.6413 1.3659 7.1748 4.1618

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