GENERAL INFO

Title: /solvent THF_n=3_stacked
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198100
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C12H24O3
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -696.901712351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1109 2.6088 2.4269 3.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8398 -92.4081 -97.4411 0.9635 2.1285 -2.9293

JOB |

Energies

Energy Value Units
SCF Done: -696.901712351 Eh
Zero-point correction 0.352200 Eh
Thermal correction to Energy 0.370041 Eh
Thermal correction to Enthalpy 0.370985 Eh
Thermal correction to Gibbs Free Energy 0.301930 Eh
Sum of electronic and zero-point Energies -696.549512 Eh
Sum of electronic and thermal Energies -696.531671 Eh
Sum of electronic and thermal Enthalpies -696.530727 Eh
Sum of electronic and thermal Free Energies -696.599783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1109 2.6088 2.4269 3.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8399 -92.4082 -97.4412 0.9636 2.1285 -2.9293

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