GENERAL INFO

Title: 000228136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142588
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: -576.060101116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6313 0.6856 0.6764 1.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1967 -79.9647 -72.2882 3.9275 5.6183 2.2243

JOB |

Energies

Energy Value Units
SCF Done: -576.060047591 Eh
Zero-point correction 0.200130 Eh
Thermal correction to Energy 0.213029 Eh
Thermal correction to Enthalpy 0.213973 Eh
Thermal correction to Gibbs Free Energy 0.159688 Eh
Sum of electronic and zero-point Energies -575.859917 Eh
Sum of electronic and thermal Energies -575.847019 Eh
Sum of electronic and thermal Enthalpies -575.846075 Eh
Sum of electronic and thermal Free Energies -575.900359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 -0.9863 -0.1959 1.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3071 -72.8462 -79.7097 6.3947 0.2214 -2.6133

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