GENERAL INFO

Title: /1-(4-Methoxyphenyl)ethanol 1-(4-Methoxyphenyl)ethanol_0_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432567
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C9H12O2
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -500.350494219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1319 2.9786 -0.5112 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6516 -76.7235 -67.4652 -20.5603 10.2369 2.4573

JOB |

Energies

Energy Value Units
SCF Done: -500.350494219 Eh
Zero-point correction 0.190056 Eh
Thermal correction to Energy 0.201262 Eh
Thermal correction to Enthalpy 0.202206 Eh
Thermal correction to Gibbs Free Energy 0.152866 Eh
Sum of electronic and zero-point Energies -500.160438 Eh
Sum of electronic and thermal Energies -500.149232 Eh
Sum of electronic and thermal Enthalpies -500.148288 Eh
Sum of electronic and thermal Free Energies -500.197629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1319 2.9786 -0.5112 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6518 -76.7235 -67.4652 -20.5603 10.2369 2.4573

Report data Creative Commons License
This HTML file Creative Commons License