GENERAL INFO

Title: 000102412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 1
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: -540.159281965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6160 -1.5659 0.3370 3.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4467 -68.9355 -81.3711 -5.6395 1.9514 1.5581

JOB |

Energies

Energy Value Units
SCF Done: -540.159271413 Eh
Zero-point correction 0.224237 Eh
Thermal correction to Energy 0.237156 Eh
Thermal correction to Enthalpy 0.238100 Eh
Thermal correction to Gibbs Free Energy 0.184267 Eh
Sum of electronic and zero-point Energies -539.935034 Eh
Sum of electronic and thermal Energies -539.922116 Eh
Sum of electronic and thermal Enthalpies -539.921171 Eh
Sum of electronic and thermal Free Energies -539.975005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7114 -1.2199 0.6136 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3977 -67.8912 -81.6579 -3.6794 2.6319 -0.2542

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