GENERAL INFO

Title: DAmodelTSc_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320215
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C11H16O2
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: -579.096189289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7659 0.0373 0.0060 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4483 -76.0174 -75.4098 1.2414 3.0883 2.7795

JOB |

Energies

Energy Value Units
SCF Done: -579.097953824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4110 0.3411 -0.0569 3.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0156 -77.1014 -73.5855 -0.4769 3.6215 1.7487

JOB |

Energies

Energy Value Units
SCF Done: -579.097953824 Eh
Zero-point correction 0.247745 Eh
Thermal correction to Energy 0.261444 Eh
Thermal correction to Enthalpy 0.262389 Eh
Thermal correction to Gibbs Free Energy 0.208295 Eh
Sum of electronic and zero-point Energies -578.850209 Eh
Sum of electronic and thermal Energies -578.836509 Eh
Sum of electronic and thermal Enthalpies -578.835565 Eh
Sum of electronic and thermal Free Energies -578.889659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4110 0.3411 -0.0569 3.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0156 -77.1014 -73.5855 -0.4769 3.6215 1.7487

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