GENERAL INFO

Title: 000097700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62526
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: -768.980700830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2367 0.1501 2.1693 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8855 -101.1346 -96.9821 3.2145 0.2260 6.2246

JOB |

Energies

Energy Value Units
SCF Done: -768.980717011 Eh
Zero-point correction 0.291239 Eh
Thermal correction to Energy 0.307064 Eh
Thermal correction to Enthalpy 0.308009 Eh
Thermal correction to Gibbs Free Energy 0.247896 Eh
Sum of electronic and zero-point Energies -768.689478 Eh
Sum of electronic and thermal Energies -768.673653 Eh
Sum of electronic and thermal Enthalpies -768.672708 Eh
Sum of electronic and thermal Free Energies -768.732821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1783 0.1063 -2.1775 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0831 -101.0877 -96.7432 -3.5313 -0.2381 -6.0451

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