GENERAL INFO

Title: 000012105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 1
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: -384.359800358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3611 -0.5896 0.0388 4.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4500 -44.7028 -55.5848 0.3734 0.1805 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -384.359794913 Eh
Zero-point correction 0.134578 Eh
Thermal correction to Energy 0.142847 Eh
Thermal correction to Enthalpy 0.143792 Eh
Thermal correction to Gibbs Free Energy 0.101052 Eh
Sum of electronic and zero-point Energies -384.225217 Eh
Sum of electronic and thermal Energies -384.216947 Eh
Sum of electronic and thermal Enthalpies -384.216003 Eh
Sum of electronic and thermal Free Energies -384.258743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3771 -0.4548 0.0479 4.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7269 -44.7305 -55.5841 0.0381 0.1706 -0.0309

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