GENERAL INFO

Title: 000092115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60222
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: -577.206444535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8363 4.3303 0.1835 5.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0960 -78.6192 -81.0299 6.1523 3.6146 -0.3635

JOB |

Energies

Energy Value Units
SCF Done: -577.206408612 Eh
Zero-point correction 0.219477 Eh
Thermal correction to Energy 0.233742 Eh
Thermal correction to Enthalpy 0.234686 Eh
Thermal correction to Gibbs Free Energy 0.176708 Eh
Sum of electronic and zero-point Energies -576.986932 Eh
Sum of electronic and thermal Energies -576.972667 Eh
Sum of electronic and thermal Enthalpies -576.971722 Eh
Sum of electronic and thermal Free Energies -577.029701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9520 -4.1945 -0.7197 5.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1989 -79.1342 -81.0455 -5.0047 -4.3191 -0.2654

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