GENERAL INFO

Title: 000143708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77750
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: -576.008023503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7036 -3.2406 0.2500 5.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2042 -75.2613 -77.7117 10.1126 -0.7173 -0.2563

JOB |

Energies

Energy Value Units
SCF Done: -576.008006934 Eh
Zero-point correction 0.201873 Eh
Thermal correction to Energy 0.212742 Eh
Thermal correction to Enthalpy 0.213686 Eh
Thermal correction to Gibbs Free Energy 0.163935 Eh
Sum of electronic and zero-point Energies -575.806134 Eh
Sum of electronic and thermal Energies -575.795265 Eh
Sum of electronic and thermal Enthalpies -575.794321 Eh
Sum of electronic and thermal Free Energies -575.844072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6139 3.3627 -0.3018 5.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4912 -75.7200 -77.7128 -10.6254 0.8912 -0.2234

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