GENERAL INFO

Title: 000096501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64256
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: -576.090333177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1727 -0.5163 0.7902 0.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4137 -72.3529 -80.7492 3.9912 -2.7103 3.1528

JOB |

Energies

Energy Value Units
SCF Done: -576.090304014 Eh
Zero-point correction 0.203014 Eh
Thermal correction to Energy 0.214294 Eh
Thermal correction to Enthalpy 0.215239 Eh
Thermal correction to Gibbs Free Energy 0.164708 Eh
Sum of electronic and zero-point Energies -575.887290 Eh
Sum of electronic and thermal Energies -575.876010 Eh
Sum of electronic and thermal Enthalpies -575.875065 Eh
Sum of electronic and thermal Free Energies -575.925596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 -0.5463 -0.7741 0.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1324 -72.7437 -80.6216 -3.8880 -2.2640 -3.5341

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