GENERAL INFO

Title: /solvent THF_n=2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198102
Program: Gaussian 09 ES64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C8H16O2
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: -464.598695721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0003 -0.0006 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9125 -63.5967 -64.1464 -4.4250 5.4318 5.7488

JOB |

Energies

Energy Value Units
SCF Done: -464.598695721 Eh
Zero-point correction 0.234064 Eh
Thermal correction to Energy 0.245540 Eh
Thermal correction to Enthalpy 0.246485 Eh
Thermal correction to Gibbs Free Energy 0.194276 Eh
Sum of electronic and zero-point Energies -464.364632 Eh
Sum of electronic and thermal Energies -464.353155 Eh
Sum of electronic and thermal Enthalpies -464.352211 Eh
Sum of electronic and thermal Free Energies -464.404420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0003 -0.0006 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9125 -63.5967 -64.1464 -4.4250 5.4318 5.7488

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