GENERAL INFO

Title: /Chloroform/mPW1PW91_6-31+G(d,p) TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216435
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1264.54953585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1120 0.1407 -3.0943 13.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4841 -131.4327 -157.5158 12.1405 -12.6239 7.4651

JOB |

Energies

Energy Value Units
SCF Done: -1264.54953585 Eh
Zero-point correction 0.466578 Eh
Thermal correction to Energy 0.491229 Eh
Thermal correction to Enthalpy 0.492173 Eh
Thermal correction to Gibbs Free Energy 0.413955 Eh
Sum of electronic and zero-point Energies -1264.082958 Eh
Sum of electronic and thermal Energies -1264.058307 Eh
Sum of electronic and thermal Enthalpies -1264.057363 Eh
Sum of electronic and thermal Free Energies -1264.135581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1120 0.1407 -3.0943 13.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4841 -131.4327 -157.5158 12.1405 -12.6239 7.4651

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