GENERAL INFO

Title: 000260497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O
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: -656.741170551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3046 0.6131 -1.2758 1.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5758 -99.4835 -92.8596 -1.4425 3.2623 -4.6532

JOB |

Energies

Energy Value Units
SCF Done: -656.741180478 Eh
Zero-point correction 0.286903 Eh
Thermal correction to Energy 0.302230 Eh
Thermal correction to Enthalpy 0.303174 Eh
Thermal correction to Gibbs Free Energy 0.244875 Eh
Sum of electronic and zero-point Energies -656.454278 Eh
Sum of electronic and thermal Energies -656.438951 Eh
Sum of electronic and thermal Enthalpies -656.438007 Eh
Sum of electronic and thermal Free Energies -656.496306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 0.1230 -1.4024 1.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0993 -101.7435 -90.6551 -0.2893 3.1818 -1.2625

Report data Creative Commons License
This HTML file Creative Commons License