GENERAL INFO

Title: 000284303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.647412497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3760 0.2794 -1.3694 1.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4142 -85.1201 -92.6932 -1.7522 -0.5043 0.6943

JOB |

Energies

Energy Value Units
SCF Done: -618.647445312 Eh
Zero-point correction 0.280761 Eh
Thermal correction to Energy 0.294991 Eh
Thermal correction to Enthalpy 0.295935 Eh
Thermal correction to Gibbs Free Energy 0.239543 Eh
Sum of electronic and zero-point Energies -618.366684 Eh
Sum of electronic and thermal Energies -618.352454 Eh
Sum of electronic and thermal Enthalpies -618.351510 Eh
Sum of electronic and thermal Free Energies -618.407902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4044 -0.4546 -1.3135 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3872 -86.4622 -91.4411 -1.7800 0.1504 -2.8870

Report data Creative Commons License
This HTML file Creative Commons License