GENERAL INFO

Title: 000250577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155928
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: -768.906818414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5826 1.0106 0.5379 1.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8415 -95.3977 -100.7631 -1.0006 -9.3755 3.3300

JOB |

Energies

Energy Value Units
SCF Done: -768.906787999 Eh
Zero-point correction 0.288853 Eh
Thermal correction to Energy 0.305635 Eh
Thermal correction to Enthalpy 0.306579 Eh
Thermal correction to Gibbs Free Energy 0.243931 Eh
Sum of electronic and zero-point Energies -768.617935 Eh
Sum of electronic and thermal Energies -768.601153 Eh
Sum of electronic and thermal Enthalpies -768.600209 Eh
Sum of electronic and thermal Free Energies -768.662857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5977 -1.0661 -0.3580 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6991 -94.4896 -101.7830 2.5208 9.0230 2.1132

Report data Creative Commons License
This HTML file Creative Commons License