GENERAL INFO

Title: 000000308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5160
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: -423.586323148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1521 -0.8036 -0.2992 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8255 -53.2089 -60.9305 -4.0383 0.8536 1.9212

JOB |

Energies

Energy Value Units
SCF Done: -423.586332110 Eh
Zero-point correction 0.163272 Eh
Thermal correction to Energy 0.172660 Eh
Thermal correction to Enthalpy 0.173604 Eh
Thermal correction to Gibbs Free Energy 0.127878 Eh
Sum of electronic and zero-point Energies -423.423060 Eh
Sum of electronic and thermal Energies -423.413672 Eh
Sum of electronic and thermal Enthalpies -423.412728 Eh
Sum of electronic and thermal Free Energies -423.458454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1305 -0.8737 0.2527 2.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9984 -53.0793 -61.2042 4.1194 1.1246 -1.0708

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