GENERAL INFO

Title: 000136319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69722
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: -423.612462070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4988 -1.6170 -0.3078 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8156 -57.5002 -61.9482 -2.1158 -1.0119 -0.0316

JOB |

Energies

Energy Value Units
SCF Done: -423.612466097 Eh
Zero-point correction 0.166281 Eh
Thermal correction to Energy 0.174141 Eh
Thermal correction to Enthalpy 0.175085 Eh
Thermal correction to Gibbs Free Energy 0.133790 Eh
Sum of electronic and zero-point Energies -423.446185 Eh
Sum of electronic and thermal Energies -423.438325 Eh
Sum of electronic and thermal Enthalpies -423.437381 Eh
Sum of electronic and thermal Free Energies -423.478676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5114 1.6052 0.3075 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0574 -57.5628 -61.9709 1.8921 0.8856 -0.0443

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