GENERAL INFO

Title: Figure3_TS23_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314196
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C14H11CrNO5
Calculation type: Geometry optimization TS
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: -2016.40305310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2597 3.0034 -0.3323 10.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3882 -121.8624 -137.8038 -2.5789 1.2941 -1.8787

JOB |

Energies

Energy Value Units
SCF Done: -2016.40305310 Eh
Zero-point correction 0.223398 Eh
Thermal correction to Energy 0.244393 Eh
Thermal correction to Enthalpy 0.245338 Eh
Thermal correction to Gibbs Free Energy 0.171894 Eh
Sum of electronic and zero-point Energies -2016.179655 Eh
Sum of electronic and thermal Energies -2016.158660 Eh
Sum of electronic and thermal Enthalpies -2016.157715 Eh
Sum of electronic and thermal Free Energies -2016.231159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2597 3.0034 -0.3323 10.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3882 -121.8624 -137.8038 -2.5788 1.2940 -1.8787

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