GENERAL INFO

Title: /solvent THFH+_n=2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198101
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C8H17O2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -464.968818287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.0429 0.0000 0.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0099 -49.1796 -58.5823 0.0645 -0.1317 0.9376

JOB |

Energies

Energy Value Units
SCF Done: -464.968818287 Eh
Zero-point correction 0.245982 Eh
Thermal correction to Energy 0.257037 Eh
Thermal correction to Enthalpy 0.257981 Eh
Thermal correction to Gibbs Free Energy 0.206264 Eh
Sum of electronic and zero-point Energies -464.722836 Eh
Sum of electronic and thermal Energies -464.711781 Eh
Sum of electronic and thermal Enthalpies -464.710837 Eh
Sum of electronic and thermal Free Energies -464.762554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.0429 0.0000 0.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0100 -49.1796 -58.5823 0.0645 -0.1317 0.9376

Report data Creative Commons License
This HTML file Creative Commons License