GENERAL INFO

Title: 000088477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.875646900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 -1.8428 0.0401 1.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8573 -63.0868 -68.1512 -6.5064 -0.5408 0.1844

JOB |

Energies

Energy Value Units
SCF Done: -462.875647274 Eh
Zero-point correction 0.192139 Eh
Thermal correction to Energy 0.202206 Eh
Thermal correction to Enthalpy 0.203150 Eh
Thermal correction to Gibbs Free Energy 0.157151 Eh
Sum of electronic and zero-point Energies -462.683509 Eh
Sum of electronic and thermal Energies -462.673441 Eh
Sum of electronic and thermal Enthalpies -462.672497 Eh
Sum of electronic and thermal Free Energies -462.718497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5190 1.8448 0.0399 1.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8313 -63.2622 -68.1432 -6.5296 0.6160 -0.2261

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