GENERAL INFO

Title: 000274484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169831
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: -576.049049668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3585 -1.8632 -2.8792 3.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5126 -77.7008 -75.5929 4.2864 8.8516 -4.6289

JOB |

Energies

Energy Value Units
SCF Done: -576.049046450 Eh
Zero-point correction 0.204013 Eh
Thermal correction to Energy 0.214450 Eh
Thermal correction to Enthalpy 0.215394 Eh
Thermal correction to Gibbs Free Energy 0.168591 Eh
Sum of electronic and zero-point Energies -575.845033 Eh
Sum of electronic and thermal Energies -575.834597 Eh
Sum of electronic and thermal Enthalpies -575.833653 Eh
Sum of electronic and thermal Free Energies -575.880456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2885 -2.0488 2.7836 3.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7896 -78.1814 -75.3377 -4.2157 8.1009 4.6042

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