GENERAL INFO

Title: 000147242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 2
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: -731.831009096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2344 -1.2041 1.7476 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9924 -105.1908 -104.1056 -5.2962 3.7579 6.6201

JOB |

Energies

Energy Value Units
SCF Done: -731.831010588 Eh
Zero-point correction 0.294368 Eh
Thermal correction to Energy 0.308882 Eh
Thermal correction to Enthalpy 0.309826 Eh
Thermal correction to Gibbs Free Energy 0.253456 Eh
Sum of electronic and zero-point Energies -731.536643 Eh
Sum of electronic and thermal Energies -731.522128 Eh
Sum of electronic and thermal Enthalpies -731.521184 Eh
Sum of electronic and thermal Free Energies -731.577555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2280 -1.1938 -1.7591 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9035 -105.2209 -104.1553 5.2671 3.6403 -6.7052

Report data Creative Commons License
This HTML file Creative Commons License