GENERAL INFO

Title: 000179132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110295
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: -577.212523656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2598 -0.5188 1.2456 1.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7931 -74.5942 -75.6560 1.9799 -0.0058 -0.6680

JOB |

Energies

Energy Value Units
SCF Done: -577.212505602 Eh
Zero-point correction 0.219750 Eh
Thermal correction to Energy 0.233578 Eh
Thermal correction to Enthalpy 0.234522 Eh
Thermal correction to Gibbs Free Energy 0.178949 Eh
Sum of electronic and zero-point Energies -576.992755 Eh
Sum of electronic and thermal Energies -576.978927 Eh
Sum of electronic and thermal Enthalpies -576.977983 Eh
Sum of electronic and thermal Free Energies -577.033557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2211 -0.7298 -1.1432 1.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9805 -74.2183 -75.7902 -2.0564 0.3324 0.4694

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