GENERAL INFO

Title: 000221690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132645
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: -768.965363835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6225 0.9634 0.3759 1.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1759 -98.1620 -101.2884 -5.8066 3.3648 2.0836

JOB |

Energies

Energy Value Units
SCF Done: -768.965371019 Eh
Zero-point correction 0.290429 Eh
Thermal correction to Energy 0.307143 Eh
Thermal correction to Enthalpy 0.308087 Eh
Thermal correction to Gibbs Free Energy 0.243328 Eh
Sum of electronic and zero-point Energies -768.674942 Eh
Sum of electronic and thermal Energies -768.658228 Eh
Sum of electronic and thermal Enthalpies -768.657284 Eh
Sum of electronic and thermal Free Energies -768.722043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3416 1.3779 0.0480 1.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1024 -97.7811 -102.7790 -1.0686 1.0537 -1.6320

Report data Creative Commons License
This HTML file Creative Commons License