GENERAL INFO

Title: 000135955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.812523958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2650 0.4446 1.9984 2.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1727 -58.5393 -70.5630 -2.7414 -12.0936 -0.3626

JOB |

Energies

Energy Value Units
SCF Done: -462.812500603 Eh
Zero-point correction 0.191497 Eh
Thermal correction to Energy 0.201791 Eh
Thermal correction to Enthalpy 0.202735 Eh
Thermal correction to Gibbs Free Energy 0.153431 Eh
Sum of electronic and zero-point Energies -462.621003 Eh
Sum of electronic and thermal Energies -462.610709 Eh
Sum of electronic and thermal Enthalpies -462.609765 Eh
Sum of electronic and thermal Free Energies -462.659069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2488 0.5804 1.9736 2.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6606 -58.5863 -70.7250 -3.4211 -11.6329 -1.1596

Report data Creative Commons License
This HTML file Creative Commons License