GENERAL INFO

Title: Figure3_1_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314199
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H11CrNO5
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95D3
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: -2016.38716997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9507 0.8358 -1.8097 5.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3431 -123.4049 -130.7448 6.6038 -4.7505 1.7377

JOB |

Energies

Energy Value Units
SCF Done: -2016.38716997 Eh
Zero-point correction 0.221158 Eh
Thermal correction to Energy 0.245062 Eh
Thermal correction to Enthalpy 0.246006 Eh
Thermal correction to Gibbs Free Energy 0.163677 Eh
Sum of electronic and zero-point Energies -2016.166012 Eh
Sum of electronic and thermal Energies -2016.142108 Eh
Sum of electronic and thermal Enthalpies -2016.141164 Eh
Sum of electronic and thermal Free Energies -2016.223492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9507 0.8358 -1.8097 5.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3431 -123.4050 -130.7448 6.6038 -4.7504 1.7377

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