GENERAL INFO

Title: 000275155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -846.051671147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0173 3.9911 -0.0571 3.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6008 -119.2409 -116.5688 -0.1673 0.8948 0.0607

JOB |

Energies

Energy Value Units
SCF Done: -846.051670370 Eh
Zero-point correction 0.304809 Eh
Thermal correction to Energy 0.324891 Eh
Thermal correction to Enthalpy 0.325835 Eh
Thermal correction to Gibbs Free Energy 0.253129 Eh
Sum of electronic and zero-point Energies -845.746862 Eh
Sum of electronic and thermal Energies -845.726779 Eh
Sum of electronic and thermal Enthalpies -845.725835 Eh
Sum of electronic and thermal Free Energies -845.798541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.0151 3.9916 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5757 -116.5926 -121.2174 0.1710 -0.0070 0.0145

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