GENERAL INFO

Title: 000047801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.307268648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 0.7163 -1.1515 1.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0611 -79.2600 -82.8366 2.8470 -2.1134 0.4078

JOB |

Energies

Energy Value Units
SCF Done: -615.307205495 Eh
Zero-point correction 0.230162 Eh
Thermal correction to Energy 0.243089 Eh
Thermal correction to Enthalpy 0.244033 Eh
Thermal correction to Gibbs Free Energy 0.187426 Eh
Sum of electronic and zero-point Energies -615.077043 Eh
Sum of electronic and thermal Energies -615.064116 Eh
Sum of electronic and thermal Enthalpies -615.063172 Eh
Sum of electronic and thermal Free Energies -615.119779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1864 0.5632 1.2294 1.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1361 -79.2442 -82.7675 -2.4741 -2.3250 0.0863

Report data Creative Commons License
This HTML file Creative Commons License