GENERAL INFO

Title: 000179788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 3
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: -768.933394356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5362 -0.1406 0.0196 0.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6066 -87.1696 -104.3304 0.1931 0.9027 0.6689

JOB |

Energies

Energy Value Units
SCF Done: -768.933274333 Eh
Zero-point correction 0.287250 Eh
Thermal correction to Energy 0.303997 Eh
Thermal correction to Enthalpy 0.304941 Eh
Thermal correction to Gibbs Free Energy 0.243898 Eh
Sum of electronic and zero-point Energies -768.646024 Eh
Sum of electronic and thermal Energies -768.629277 Eh
Sum of electronic and thermal Enthalpies -768.628333 Eh
Sum of electronic and thermal Free Energies -768.689377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5202 -0.1927 0.0004 0.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4709 -87.2056 -104.4014 0.2705 -0.0008 0.0066

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