GENERAL INFO

Title: 000258428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161052
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: -845.964498165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 -0.0948 -1.6215 1.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1690 -121.1180 -117.0246 -2.2259 -0.2767 0.2281

JOB |

Energies

Energy Value Units
SCF Done: -845.964498625 Eh
Zero-point correction 0.304314 Eh
Thermal correction to Energy 0.323869 Eh
Thermal correction to Enthalpy 0.324813 Eh
Thermal correction to Gibbs Free Energy 0.251840 Eh
Sum of electronic and zero-point Energies -845.660185 Eh
Sum of electronic and thermal Energies -845.640630 Eh
Sum of electronic and thermal Enthalpies -845.639686 Eh
Sum of electronic and thermal Free Energies -845.712658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 -0.0244 1.6242 1.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1927 -121.1043 -116.4348 2.3901 -0.3118 -0.0537

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