GENERAL INFO

Title: /solvent THF_n=3_non-stacked
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198099
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: -696.901272851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 0.1357 0.3463 0.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6523 -83.3618 -93.6138 -1.2045 5.1248 -0.7583

JOB |

Energies

Energy Value Units
SCF Done: -696.901272851 Eh
Zero-point correction 0.351562 Eh
Thermal correction to Energy 0.369675 Eh
Thermal correction to Enthalpy 0.370619 Eh
Thermal correction to Gibbs Free Energy 0.301006 Eh
Sum of electronic and zero-point Energies -696.549710 Eh
Sum of electronic and thermal Energies -696.531598 Eh
Sum of electronic and thermal Enthalpies -696.530654 Eh
Sum of electronic and thermal Free Energies -696.600267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 0.1357 0.3463 0.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6523 -83.3618 -93.6138 -1.2045 5.1248 -0.7583

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