GENERAL INFO

Title: Figure3_3_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314195
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: -2016.44103226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1723 2.3693 0.0824 5.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3230 -121.9346 -136.1664 1.0875 0.8151 -0.1750

JOB |

Energies

Energy Value Units
SCF Done: -2016.44103226 Eh
Zero-point correction 0.226134 Eh
Thermal correction to Energy 0.247128 Eh
Thermal correction to Enthalpy 0.248073 Eh
Thermal correction to Gibbs Free Energy 0.174813 Eh
Sum of electronic and zero-point Energies -2016.214898 Eh
Sum of electronic and thermal Energies -2016.193904 Eh
Sum of electronic and thermal Enthalpies -2016.192960 Eh
Sum of electronic and thermal Free Energies -2016.266220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1724 2.3693 0.0824 5.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3231 -121.9346 -136.1664 1.0875 0.8151 -0.1750

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