GENERAL INFO

Title: 000253064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.056067263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 1.5713 0.8148 1.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3104 -78.7711 -75.6347 0.9929 -2.0297 -0.3275

JOB |

Energies

Energy Value Units
SCF Done: -576.056097150 Eh
Zero-point correction 0.200398 Eh
Thermal correction to Energy 0.212929 Eh
Thermal correction to Enthalpy 0.213873 Eh
Thermal correction to Gibbs Free Energy 0.159872 Eh
Sum of electronic and zero-point Energies -575.855699 Eh
Sum of electronic and thermal Energies -575.843169 Eh
Sum of electronic and thermal Enthalpies -575.842224 Eh
Sum of electronic and thermal Free Energies -575.896225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5999 -1.7216 0.3468 1.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1132 -78.1331 -76.5876 0.6396 2.1262 1.5711

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