GENERAL INFO

Title: 000076163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -502.113630764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3626 -2.6882 0.5792 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1422 -74.8877 -70.8807 -4.2520 4.5609 -1.6243

JOB |

Energies

Energy Value Units
SCF Done: -502.113602765 Eh
Zero-point correction 0.218412 Eh
Thermal correction to Energy 0.230642 Eh
Thermal correction to Enthalpy 0.231586 Eh
Thermal correction to Gibbs Free Energy 0.178535 Eh
Sum of electronic and zero-point Energies -501.895191 Eh
Sum of electronic and thermal Energies -501.882961 Eh
Sum of electronic and thermal Enthalpies -501.882017 Eh
Sum of electronic and thermal Free Energies -501.935067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 2.6766 0.7259 2.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2152 -73.1358 -71.3402 -4.3965 -4.1550 1.6313

Report data Creative Commons License
This HTML file Creative Commons License