GENERAL INFO

Title: 000066286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39548
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: -423.600502122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0944 0.1272 -2.7261 2.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0485 -53.3802 -64.0204 0.9143 -10.0072 -1.3850

JOB |

Energies

Energy Value Units
SCF Done: -423.600521166 Eh
Zero-point correction 0.161872 Eh
Thermal correction to Energy 0.171416 Eh
Thermal correction to Enthalpy 0.172360 Eh
Thermal correction to Gibbs Free Energy 0.126756 Eh
Sum of electronic and zero-point Energies -423.438649 Eh
Sum of electronic and thermal Energies -423.429105 Eh
Sum of electronic and thermal Enthalpies -423.428161 Eh
Sum of electronic and thermal Free Energies -423.473765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1249 -0.6390 -2.6518 2.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9386 -52.4705 -65.1172 2.4179 9.0378 0.6721

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