GENERAL INFO

Title: 000144345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.005729866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2998 -0.1048 -1.1216 3.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4498 -94.0301 -99.1144 -10.2783 8.9667 -4.1295

JOB |

Energies

Energy Value Units
SCF Done: -695.005682423 Eh
Zero-point correction 0.306141 Eh
Thermal correction to Energy 0.322835 Eh
Thermal correction to Enthalpy 0.323780 Eh
Thermal correction to Gibbs Free Energy 0.260080 Eh
Sum of electronic and zero-point Energies -694.699541 Eh
Sum of electronic and thermal Energies -694.682847 Eh
Sum of electronic and thermal Enthalpies -694.681903 Eh
Sum of electronic and thermal Free Energies -694.745602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2794 0.5135 -1.0673 3.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3595 -91.8420 -101.7215 -12.8962 2.3448 0.4462

Report data Creative Commons License
This HTML file Creative Commons License