GENERAL INFO

Title: 000242036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.981357472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5881 0.2420 0.0144 1.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4224 -97.6877 -104.1475 -1.4347 -2.6430 4.8827

JOB |

Energies

Energy Value Units
SCF Done: -768.981344549 Eh
Zero-point correction 0.291615 Eh
Thermal correction to Energy 0.307744 Eh
Thermal correction to Enthalpy 0.308688 Eh
Thermal correction to Gibbs Free Energy 0.246685 Eh
Sum of electronic and zero-point Energies -768.689730 Eh
Sum of electronic and thermal Energies -768.673601 Eh
Sum of electronic and thermal Enthalpies -768.672656 Eh
Sum of electronic and thermal Free Energies -768.734660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5945 -0.1442 -0.1307 1.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7372 -99.7380 -102.1662 1.6607 2.0860 5.8470

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