GENERAL INFO

Title: 000110847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -654.536617357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 -0.0858 -0.2760 1.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2043 -92.1634 -87.3816 0.5173 2.0025 9.0086

JOB |

Energies

Energy Value Units
SCF Done: -654.536574230 Eh
Zero-point correction 0.256500 Eh
Thermal correction to Energy 0.271229 Eh
Thermal correction to Enthalpy 0.272173 Eh
Thermal correction to Gibbs Free Energy 0.212244 Eh
Sum of electronic and zero-point Energies -654.280074 Eh
Sum of electronic and thermal Energies -654.265345 Eh
Sum of electronic and thermal Enthalpies -654.264401 Eh
Sum of electronic and thermal Free Energies -654.324330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1844 0.2379 0.1261 1.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6251 -91.0519 -88.5914 1.5137 0.7498 9.1978

Report data Creative Commons License
This HTML file Creative Commons License