GENERAL INFO

Title: /DFT/singlet TS4_(SHD_to_SCP)_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328314
Program: Gaussian 16 ES64L-G16RevC.01
Author: Avivi, Yuval
Formula: C7H10
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: Version=ES64L-G16RevC.01

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -272.547942843 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 0.0000 -0.2153 0.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7154 -43.5168 -44.3529 0.0000 -0.4527 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -272.547942843 Eh
Zero-point correction 0.145540 Eh
Thermal correction to Energy 0.152411 Eh
Thermal correction to Enthalpy 0.153355 Eh
Thermal correction to Gibbs Free Energy 0.114965 Eh
Sum of electronic and zero-point Energies -272.402403 Eh
Sum of electronic and thermal Energies -272.395532 Eh
Sum of electronic and thermal Enthalpies -272.394587 Eh
Sum of electronic and thermal Free Energies -272.432978 Eh

Spin

S^2

S**2 before annihilation = 0.7604

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 0.0000 -0.2153 0.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7154 -43.5168 -44.3529 0.0000 -0.4527 0.0000

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