GENERAL INFO

Title: 000226938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.845531602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3485 1.5813 0.0784 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4865 -96.0355 -97.4786 1.6842 1.1581 0.3467

JOB |

Energies

Energy Value Units
SCF Done: -693.845525966 Eh
Zero-point correction 0.287669 Eh
Thermal correction to Energy 0.302615 Eh
Thermal correction to Enthalpy 0.303560 Eh
Thermal correction to Gibbs Free Energy 0.244287 Eh
Sum of electronic and zero-point Energies -693.557857 Eh
Sum of electronic and thermal Energies -693.542911 Eh
Sum of electronic and thermal Enthalpies -693.541966 Eh
Sum of electronic and thermal Free Energies -693.601239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4592 1.5542 0.0320 1.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9845 -95.5880 -97.4171 2.9071 1.7014 0.2213

Report data Creative Commons License
This HTML file Creative Commons License