GENERAL INFO

Title: 000267825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.374718245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1462 3.4395 1.2077 4.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2733 -115.6241 -131.4532 3.6475 0.6321 3.1256

JOB |

Energies

Energy Value Units
SCF Done: -922.374669349 Eh
Zero-point correction 0.335821 Eh
Thermal correction to Energy 0.354313 Eh
Thermal correction to Enthalpy 0.355257 Eh
Thermal correction to Gibbs Free Energy 0.290236 Eh
Sum of electronic and zero-point Energies -922.038849 Eh
Sum of electronic and thermal Energies -922.020356 Eh
Sum of electronic and thermal Enthalpies -922.019412 Eh
Sum of electronic and thermal Free Energies -922.084433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2414 3.5800 0.2352 4.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7979 -115.1337 -131.9274 4.5571 -0.6442 -1.6985

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