GENERAL INFO

Title: 000269131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163872
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: -846.052516039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3708 2.7316 1.6595 4.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2261 -106.5887 -121.9959 5.0129 -14.9932 -2.5612

JOB |

Energies

Energy Value Units
SCF Done: -846.052508205 Eh
Zero-point correction 0.311454 Eh
Thermal correction to Energy 0.328084 Eh
Thermal correction to Enthalpy 0.329028 Eh
Thermal correction to Gibbs Free Energy 0.267226 Eh
Sum of electronic and zero-point Energies -845.741054 Eh
Sum of electronic and thermal Energies -845.724424 Eh
Sum of electronic and thermal Enthalpies -845.723480 Eh
Sum of electronic and thermal Free Energies -845.785282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3843 -2.7065 -1.6732 4.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0782 -106.9167 -122.0396 -5.0145 14.9693 -2.4730

Report data Creative Commons License
This HTML file Creative Commons License