GENERAL INFO

Title: Synth38tsTETHER_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320209
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C10H18O4
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
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: -692.708415428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7653 1.1521 -2.7780 3.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2817 -83.3183 -89.8695 -4.2499 8.6061 -0.1884

JOB |

Energies

Energy Value Units
SCF Done: -692.708415428 Eh
Zero-point correction 0.276954 Eh
Thermal correction to Energy 0.293912 Eh
Thermal correction to Enthalpy 0.294856 Eh
Thermal correction to Gibbs Free Energy 0.231048 Eh
Sum of electronic and zero-point Energies -692.431462 Eh
Sum of electronic and thermal Energies -692.414504 Eh
Sum of electronic and thermal Enthalpies -692.413560 Eh
Sum of electronic and thermal Free Energies -692.477368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7653 1.1521 -2.7780 3.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2817 -83.3183 -89.8695 -4.2499 8.6061 -0.1884

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