GENERAL INFO

Title: 000101370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82737
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: -576.091990798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8722 -1.3401 -1.0402 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3374 -75.7853 -75.0067 2.2028 0.6895 -5.7561

JOB |

Energies

Energy Value Units
SCF Done: -576.091973085 Eh
Zero-point correction 0.203953 Eh
Thermal correction to Energy 0.214880 Eh
Thermal correction to Enthalpy 0.215825 Eh
Thermal correction to Gibbs Free Energy 0.166229 Eh
Sum of electronic and zero-point Energies -575.888020 Eh
Sum of electronic and thermal Energies -575.877093 Eh
Sum of electronic and thermal Enthalpies -575.876149 Eh
Sum of electronic and thermal Free Energies -575.925744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8693 1.2877 1.1067 1.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5356 -75.2944 -75.4972 -2.0437 -0.6704 -5.7449

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