GENERAL INFO

Title: 000233559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.184634032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8733 3.5959 2.5244 6.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1348 -125.9434 -121.6614 4.7856 6.9626 -8.2285

JOB |

Energies

Energy Value Units
SCF Done: -921.184638487 Eh
Zero-point correction 0.314608 Eh
Thermal correction to Energy 0.333094 Eh
Thermal correction to Enthalpy 0.334038 Eh
Thermal correction to Gibbs Free Energy 0.265337 Eh
Sum of electronic and zero-point Energies -920.870031 Eh
Sum of electronic and thermal Energies -920.851544 Eh
Sum of electronic and thermal Enthalpies -920.850600 Eh
Sum of electronic and thermal Free Energies -920.919301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6151 -3.8582 -2.6209 6.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0871 -126.3175 -121.6553 -4.0038 -6.3908 -8.2431

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