GENERAL INFO

Title: 000070036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
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: -616.272609833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3906 -1.1950 -0.0828 1.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1705 -86.0907 -86.2213 1.3340 0.1604 -0.2896

JOB |

Energies

Energy Value Units
SCF Done: -616.272592125 Eh
Zero-point correction 0.236714 Eh
Thermal correction to Energy 0.249363 Eh
Thermal correction to Enthalpy 0.250308 Eh
Thermal correction to Gibbs Free Energy 0.195944 Eh
Sum of electronic and zero-point Energies -616.035878 Eh
Sum of electronic and thermal Energies -616.023229 Eh
Sum of electronic and thermal Enthalpies -616.022284 Eh
Sum of electronic and thermal Free Energies -616.076648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3748 -1.1915 0.1675 1.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0850 -86.1537 -86.2623 -1.0923 0.2086 0.2891

Report data Creative Commons License
This HTML file Creative Commons License