GENERAL INFO

Title: Figure6_TS12_N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314184
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: -2016.36455924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7472 -1.6173 -0.3791 11.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8587 -121.0721 -136.3635 -2.7111 -2.4737 0.9809

JOB |

Energies

Energy Value Units
SCF Done: -2016.36455924 Eh
Zero-point correction 0.219360 Eh
Thermal correction to Energy 0.242334 Eh
Thermal correction to Enthalpy 0.243279 Eh
Thermal correction to Gibbs Free Energy 0.165275 Eh
Sum of electronic and zero-point Energies -2016.145199 Eh
Sum of electronic and thermal Energies -2016.122225 Eh
Sum of electronic and thermal Enthalpies -2016.121281 Eh
Sum of electronic and thermal Free Energies -2016.199284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7472 -1.6173 -0.3791 11.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8587 -121.0721 -136.3635 -2.7111 -2.4737 0.9809

Report data Creative Commons License
This HTML file Creative Commons License