GENERAL INFO

Title: 000142581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -423.460456350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 4.9576 -3.4223 6.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5774 -71.1177 -66.2249 -0.4939 -0.1945 10.2045

JOB |

Energies

Energy Value Units
SCF Done: -423.460469844 Eh
Zero-point correction 0.160805 Eh
Thermal correction to Energy 0.170742 Eh
Thermal correction to Enthalpy 0.171686 Eh
Thermal correction to Gibbs Free Energy 0.124372 Eh
Sum of electronic and zero-point Energies -423.299665 Eh
Sum of electronic and thermal Energies -423.289728 Eh
Sum of electronic and thermal Enthalpies -423.288784 Eh
Sum of electronic and thermal Free Energies -423.336097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 -6.0241 0.0023 6.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6482 -77.7823 -58.1899 0.1565 0.9850 -0.0065

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