GENERAL INFO

Title: 000155392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96089
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: -768.935465286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1425 0.1990 -0.0181 4.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0726 -97.6178 -105.6010 1.0740 -0.4698 2.7326

JOB |

Energies

Energy Value Units
SCF Done: -768.935471128 Eh
Zero-point correction 0.291201 Eh
Thermal correction to Energy 0.306722 Eh
Thermal correction to Enthalpy 0.307666 Eh
Thermal correction to Gibbs Free Energy 0.247448 Eh
Sum of electronic and zero-point Energies -768.644270 Eh
Sum of electronic and thermal Energies -768.628749 Eh
Sum of electronic and thermal Enthalpies -768.627805 Eh
Sum of electronic and thermal Free Energies -768.688024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1392 0.2440 -0.0676 4.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6929 -96.7879 -106.3956 1.1299 -0.7259 0.6757

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