GENERAL INFO

Title: 000123339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91424
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: -423.572390107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1303 1.8751 1.4481 2.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2155 -56.7554 -61.8365 3.8822 2.5217 -5.5870

JOB |

Energies

Energy Value Units
SCF Done: -423.572377142 Eh
Zero-point correction 0.162936 Eh
Thermal correction to Energy 0.171987 Eh
Thermal correction to Enthalpy 0.172932 Eh
Thermal correction to Gibbs Free Energy 0.128374 Eh
Sum of electronic and zero-point Energies -423.409441 Eh
Sum of electronic and thermal Energies -423.400390 Eh
Sum of electronic and thermal Enthalpies -423.399446 Eh
Sum of electronic and thermal Free Energies -423.444003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1945 1.4388 -1.8768 2.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4262 -54.3875 -63.9994 -3.0462 3.5011 3.5346

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