GENERAL INFO

Title: 000137589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70890
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: -577.289566413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1348 1.0224 -0.7781 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2470 -70.9539 -81.5639 4.0738 -4.7582 0.8988

JOB |

Energies

Energy Value Units
SCF Done: -577.289594278 Eh
Zero-point correction 0.221421 Eh
Thermal correction to Energy 0.235332 Eh
Thermal correction to Enthalpy 0.236277 Eh
Thermal correction to Gibbs Free Energy 0.181370 Eh
Sum of electronic and zero-point Energies -577.068173 Eh
Sum of electronic and thermal Energies -577.054262 Eh
Sum of electronic and thermal Enthalpies -577.053318 Eh
Sum of electronic and thermal Free Energies -577.108225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1713 -0.9871 0.7205 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4434 -70.8008 -81.5183 -4.3868 4.3822 1.7264

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