GENERAL INFO

Title: 000075766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -577.264662146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2800 4.5622 0.0311 4.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8113 -74.6168 -80.1244 4.0829 0.0433 0.0736

JOB |

Energies

Energy Value Units
SCF Done: -577.264661844 Eh
Zero-point correction 0.222175 Eh
Thermal correction to Energy 0.234746 Eh
Thermal correction to Enthalpy 0.235690 Eh
Thermal correction to Gibbs Free Energy 0.182306 Eh
Sum of electronic and zero-point Energies -577.042487 Eh
Sum of electronic and thermal Energies -577.029916 Eh
Sum of electronic and thermal Enthalpies -577.028971 Eh
Sum of electronic and thermal Free Energies -577.082356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2941 -4.5583 0.0038 4.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3730 -75.0139 -80.1251 4.7552 -0.0120 -0.0421

Report data Creative Commons License
This HTML file Creative Commons License