GENERAL INFO

Title: 000118623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108554
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: -423.610958542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 2.8668 0.1540 3.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9372 -59.0186 -61.8434 9.2349 1.8293 1.1394

JOB |

Energies

Energy Value Units
SCF Done: -423.610938728 Eh
Zero-point correction 0.162879 Eh
Thermal correction to Energy 0.172345 Eh
Thermal correction to Enthalpy 0.173289 Eh
Thermal correction to Gibbs Free Energy 0.127029 Eh
Sum of electronic and zero-point Energies -423.448060 Eh
Sum of electronic and thermal Energies -423.438594 Eh
Sum of electronic and thermal Enthalpies -423.437650 Eh
Sum of electronic and thermal Free Energies -423.483910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5484 3.0014 0.1819 3.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3719 -59.6519 -61.8386 9.2567 2.0064 1.0070

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