GENERAL INFO

Title: ts-34-prw-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280459
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C6H16Cl2MoO5
Calculation type: Geometry optimization TS
Method(s): UB3PW91
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1602.20520272 Eh
Zero-point correction 0.229088 Eh
Thermal correction to Energy 0.246923 Eh
Thermal correction to Enthalpy 0.247868 Eh
Thermal correction to Gibbs Free Energy 0.185258 Eh
Sum of electronic and zero-point Energies -1601.976115 Eh
Sum of electronic and thermal Energies -1601.958279 Eh
Sum of electronic and thermal Enthalpies -1601.957335 Eh
Sum of electronic and thermal Free Energies -1602.019945 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2914 2.8575 0.6775 5.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9666 -114.1243 -114.6135 7.2961 2.3761 1.5108

JOB |

Energies

Energy Value Units
SCF Done: -1602.20520272 Eh
Zero-point correction 0.229088 Eh
Thermal correction to Energy 0.246923 Eh
Thermal correction to Enthalpy 0.247868 Eh
Thermal correction to Gibbs Free Energy 0.185258 Eh
Sum of electronic and zero-point Energies -1601.976115 Eh
Sum of electronic and thermal Energies -1601.958279 Eh
Sum of electronic and thermal Enthalpies -1601.957335 Eh
Sum of electronic and thermal Free Energies -1602.019945 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2914 2.8575 0.6774 5.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9666 -114.1243 -114.6135 7.2961 2.3761 1.5109

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