GENERAL INFO

Title: 000111277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -576.047962224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4339 0.3089 1.8308 1.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7858 -72.7484 -76.1662 1.2034 3.5284 -4.8384

JOB |

Energies

Energy Value Units
SCF Done: -576.047945099 Eh
Zero-point correction 0.198854 Eh
Thermal correction to Energy 0.211132 Eh
Thermal correction to Enthalpy 0.212076 Eh
Thermal correction to Gibbs Free Energy 0.157963 Eh
Sum of electronic and zero-point Energies -575.849091 Eh
Sum of electronic and thermal Energies -575.836813 Eh
Sum of electronic and thermal Enthalpies -575.835869 Eh
Sum of electronic and thermal Free Energies -575.889983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6520 0.5391 -1.7085 1.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7952 -73.8971 -73.8189 -2.5707 3.9620 4.5238

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